bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: Domino Reaction Involving the Bestmann—Ohira Reagent and α,β‐Unsaturated Aldehydes: Efficient Synthesis of Functionalized Pyrazoles.
Authors: Ahamad Shakir , Gupta Ashis Kumar , Kant Ruchir , Mohanan Kishor
Published: May 2015

The method provides 5‐vinylpyrazole derivatives.
ChemInform Abstract: Isoxazole to Oxazole: A Mild and Unexpected Transformation.
Authors: Jones Raymond C. F. , Chatterley Alexander , Marty Romain , Owton W. Martin , Elsegood Mark R. J.
Published: May 2015

The starting material is readily prepared in one step.
ChemInform Abstract: Asymmetric Synthesis of Amino‐Benzothiazol Derivatives by Additions of 2‐Lithiated Benzothiazoles to (S)‐N‐t‐Butylsulfinyl‐ketimines.
Authors: Dai Yanling , Xie Chen , Wu Lingmin , Mei Haibo , Soloshonok Vadim A. , Han Jianlin , Pan Yi
Published: May 2015

A highly diastereoselective synthesis of a previously unknown type of aminobenzothiazol derivatives of high pharmaceutical potential is given.
ChemInform Abstract: Synthesis of Yellow and Red Fluorescent 1,3a,6a‐Triazapentalenes and the Theoretical Investigation of Their Optical Properties.
Authors: Namba Kosuke , et al.
Published: May 2015

A series of fluorescent triazapentalenes of type (IX) or (V) are prepared.
ChemInform Abstract: Synthesis of 5,6‐Dihydro‐α‐pyrone via Ring‐Closing Metathesis and Intramolecular Horner—Wadsworth—Emmons Reactions.
Authors: Ge Yulu , Wang Nengzhong , Yu Fuchao , Yuan Zaifeng , Chang Kwen‐Jen , Shen Yuehai
Published: May 2015

Two procedures for the synthesis of the title compound (V) are compared.
ChemInform Abstract: Cu‐Catalyzed Intramolecular Aryl‐Etherification Reactions of Alkoxyl Alkynes with Diaryliodonium Salts via Cleavage of a Stable C—O Bond.
Authors: Chen Jing , Chen Chao , Chen Junjie , Wang Guohua , Qu Hongmei
Published: May 2015

The new title reaction uses readily available linear starting materials.
ChemInform Abstract: Scalable Synthesis of 8‐Amino‐3‐hydroxy‐6H‐benzo[c]chromen‐6‐one: Key Intermediate for SEGRA via the Hurtley Reaction.
Authors: Kudo Kazuhiro , Yamamoto Noriyoshi
Published: May 2015

The Hurtley reaction for preparation of benzochromenone (III) is optimized and manufacturing costs are reduced.
ChemInform Abstract: Synthesis and Antibacterial Evaluation of Novel 3,6‐Disubstituted Coumarin Derivatives.
Authors: Velpula Ravibabu , Gondru Ramesh , Velivela Yashodhara , Bavantula Rajitha
Published: May 2015

The antibacterial screening results reveal that compound (IVe) shows maximum zones of inhibition against E.
ChemInform Abstract: A Remarkable Solvent Effect on the Reaction of 4‐Hydroxycoumarin with (E)‐3‐Aryl‐2‐nitroprop‐2‐enol: Facile Synthesis of Highly Substituted Furo/Pyrano[3,2‐c]chromenes.
Authors: Singh Shivendra , Srivastava Anvita , Mobin Shaikh M. , Samanta Sampak
Published: May 2015

A mild, simple, convenient, and high yielding method for the construction of 2‐(hydroxymethyl)‐3‐aryl‐4H‐furochromenone scaffolds (III) by one‐pot reaction of substituted 4‐hydroxycoumarins (I) with (E)‐3‐aryl‐2‐nitropropenols (II) under catalyst‐free reaction conditions in water is developed.
ChemInform Abstract: A Green and One‐Pot Synthesis of Benzo[g]chromene Derivatives Through a Multi‐Component Reaction Catalyzed by Lipase.
Authors: Yang Fengjuan , Wang Haoran , Jiang Liyan , Yue Hong , Zhang Hong , Wang Zhi , Wang Lei
Published: May 2015

The method is efficient, environmentally friendly and extends the phenomenon of enzyme promiscuity.
ChemInform Abstract: One‐Pot Synthesis of Alkyl 4‐Alkyl‐2,8‐dioxo‐2H,8H‐pyrano[2,3‐ f]chromene‐10‐carboxylates and Alkyl 2(E)‐3‐[(4‐Alkyl‐2‐oxo‐2H‐chromen‐ 7‐yl)oxy]acrylates.
Authors: Asghari Sakineh , Baharfar Robabeh , Mohammadian Reza , Ahangar Darabi Samaneh
Published: May 2015

via PPh3‐mediated reaction of 7‐hydroxycoumarins (I) with acetylenedicarboxylates or propiolates, respectively
ChemInform Abstract: Synthesis of 3‐Acetyl‐4‐hydroxy‐1‐phenylpyridin‐2(1H)‐one Derivatives.
Authors: Nikam B. P. , Kappe T.
Published: May 2015

Reaction of azomethines (I) with two equivalents of malonates provides access to pyranopyridinediones (III), which suffer a ring opening in alkaline diglycol to furnish the title pyridine derivatives (IV) in high yields.
ChemInform Abstract: One‐Pot Multicomponent Synthesis of Tetrahydropyridines Promoted by Luminescent ZnO Nanoparticles Supported by the Aggregates of 6,6‐Dicyanopentafulvene.
Authors: Kataria Meenal , Pramanik Subhamay , Kumar Manoj , Bhalla Vandana
Published: May 2015

A novel 6,6‐dicyanopentafulvene (DPF) generates and stabilizes luminescent ZnO nanoparticles in THF/H2O.
ChemInform Abstract: Redox‐Neutral α‐Allylation of Amines by Combining Palladium Catalysis and Visible‐Light Photoredox Catalysis.
Authors: Xuan Jun , Zeng Ting‐Ting , Feng Zhu‐Jia , Deng Qiao‐Hui , Chen Jia‐Rong , Lu Liang‐Qiu , Xiao Wen‐Jing , Alper Howard
Published: May 2015

This dual catalytic process is applied to a novel α‐allylation of amines involving the reaction of an allyl radical from a π‐allylpalladium complex and a α‐amino radical which are generated in the same catalytic cycle.
ChemInform Abstract: Palladium‐Catalyzed α‐Selective Alkenylation of Imidazo[1,2‐a]pyridines Through Aerobic Cross‐Dehydrogenative Coupling Reaction.
Authors: Ghosh Monoranjan , Naskar Aswini , Mitra Shubhanjan , Hajra Alakananda
Published: May 2015

Molecular oxygen is used as the sole oxidant in the ligand‐free coupling reaction with various vinylarenes and 1‐octene (VIIa).
ChemInform Abstract: Cu‐Catalyzed Aerobic Oxidative Cyclization of Guanidylpyridines and Derivatives.
Authors: Bartels Bjoern , Bolas Conor Gordon , Cueni Philipp , Fantasia Serena , Gaeng Nicolas , Trita Andrada Stefania
Published: May 2015

A simple and highly efficient system produces a series of 2‐amino‐[1,2,4]triazolo[1,5‐a]pyridine structures and analogues such as (X) and (XII).
ChemInform Abstract: Facile Synthesis of Functionalized 1H‐Pyrrolo[2,3‐b]quinolines via Ugi Four‐Component Reaction Followed by Cu‐Catalyzed Aryl‐Amide, C—N Bond Coupling.
Authors: Asthana Mrityunjaya , Kumar Ritush , Gupta Tanu , Singh Radhey M.
Published: May 2015

This simple one‐pot two‐step protocol allows the synthesis of pyrroloquinolines (VII), which can be further converted into oxazine‐fused derivatives such as (XI).
ChemInform Abstract: Three‐Component Synthesis of Functionalized Pyrrolo[3,4‐c]quinolin‐1‐ones by an Unusual Reductive Cascade Reaction.
Authors: Yu Fu‐Chao , Zhou Bei , Xu Hui , Li Ya‐Min , Lin Jun , Yan Sheng‐Jiao , Shen Yuehai
Published: May 2015

Equimolar ratios of substrates including aromatic enaminones and aromatic amines or alicyclic amine (VI) react within a short time in the presence of TFA to afford various title compounds with generally good yields.
ChemInform Abstract: Regioselective Formation of 5‐Methylene‐6‐methoxy‐1,4,5,6‐tetrahydropyridazines from the [4 + 2]‐Cycloaddition Reaction of in situ Generated 1,2‐Diaza‐1,3‐dienes with Methoxyallene.
Authors: Attanasi Orazio A. , Favi Gianfranco , Mantellini Fabio , Mantenuto Serena , Moscatelli Giada , Nicolini Simona
Published: May 2015

A regioselective inverse electron‐demand hetero‐Diels‐Alder reaction of in situ generated 1,2‐diaza‐1,3‐dienes with methoxyallene is developed.
ChemInform Abstract: Direct Access to Pyrido/Pyrrolo[2,1‐b]quinazolin‐9(1H)‐ones Through Silver‐Mediated Intramolecular Alkyne Hydroamination Reactions.
Authors: Wang Hengshuai , Jiao Shengchao , Chen Kerong , Zhang Xu , Zhao Linxiang , Liu Dan , Zhou Yu , Liu Hong
Published: May 2015

Fused quinazolinone heterocycles are synthesized by title reaction in good to excellent yields.
ChemInform Abstract: Development of an Efficient Route to CF3‐Substituted Pyrrolopyrimidines Through Understanding the Competition Between Michael and aza‐Henry Reactions.
Authors: Tkachuk V. M. , Sukach V. A. , Kovalchuk K. V. , Vovk M. V. , Nenajdenko V. G.
Published: May 2015

The regioselective addition of nitromethane to 2‐oxo‐4‐trifluoromethyl‐1,2‐dihydropyrimidine‐5‐carboxylates is elaborated.
ChemInform Abstract: Pd‐Catalyzed Heck‐Conjoined Amidation and Concomitant Chemoselective Michael‐Addition: An Efficient Tandem Approach to Highly Functionalized Tetrahydroquinazolines from O‐Haloanilines.
Authors: Saunthwal Rakesh K. , Patel Monika , Danodia Abhinandan K. , Verma Akhilesh K.
Published: May 2015

Starting from 2‐haloanilines, acrylates and arylisothiocyanates or isocyanates medicinally relevant functionalized 2‐thioxo or 2‐oxotetrahydroquinazolines are prepared.
ChemInform Abstract: Efficient Synthesis of Quinazoline‐2,4(1H,3H)‐diones from CO2 Catalyzed by Heterocyclic Carbene at Atmospheric Pressure.
Authors: Xiao Yunqing , Kong Xianqiang , Xu Zhicheng , Cao Changsheng , Pang Guangsheng , Shi Yanhui
Published: May 2015

The title compounds (III) are efficiently obtained by NHC‐catalyzed reaction of 2‐aminobenzonitriles (I) with CO2 (II) under mild reaction conditions.
ChemInform Abstract: Solvent‐Free Synthesis of Triazines Using N‐Halosulfonamides.
Authors: Ghorbani‐Vaghei Ramin , Shahriari Azadeh , Salimi Zahra , Hajinazari Somayeh
Published: May 2015

3,5,6‐Trisubstituted‐1,2,4‐triazine derivatives (III) are efficiently obtained in one‐pot from readily available acid hydrazides, various dicarbonyl compounds, and ammonium acetate using N,N,N′,N′′‐tetrabromobenzene‐1,3‐disulfonamide or poly(N‐bromo‐N‐ethylbenzene‐1,3‐disulfonamide) as catalysts.
ChemInform Abstract: A One‐Pot, Three‐Component Synthesis of 3‐(1H‐Pyrazol‐1‐yl)‐4H,7H‐[1,2,4,5]tetraazino[6,1‐b] [1,3]benzoxazin‐7‐ones under Solvent‐Free Conditions.
Authors: Adib Mehdi , Soheilizad Mehdi , Zhu Long‐Guan , Wu Jing
Published: May 2015

The bridgehead‐fused 6:6:6 systems (IV) (11 examples) with one ring‐junction nitrogen atom are easily obtained from tetrazine (I), various aldehydes (II), and dimedone (III).
ChemInform Abstract: Microwave‐Assisted Aqueous Reactions: An Efficient Route to Benzodiazepines.
Authors: Zhu Xiao‐Tong , Liu Jia‐Yan , Jiang Bo , Tu Shu‐Jiang
Published: May 2015

This described green synthesis shows several attractive characteristics such as the use of water as reaction medium, simple reaction conditions, short reaction times and an easy work‐up.
ChemInform Abstract: MoO2Cl2(DMF)2 Catalyzed Microwave Assisted Reductive Cyclization of Nitroaromatics into Dibenzodiazepines.
Authors: Siddiqui I. R. , Srivastava Anushree , Singh Archana , Shamim Shayna , Rai Pragati
Published: May 2015

A mild, convenient, and efficient method for the synthesis of a wide range of the title compounds (III) from cost effective and easily available starting materials is developed.
ChemInform Abstract: A Metal‐Catalyzed Tandem 1,4‐Benzodiazepine Synthesis Based on Two Hydrogen‐Transfer Reactions.
Authors: Jumde Varsha R. , Cini Elena , Porcheddu Andrea , Taddei Maurizio
Published: May 2015

Starting from 2‐aminobenzyl alcohols and 1,2‐amino alcohols, 2,3,4,5‐tetrahydro‐1H‐1,4‐benzodiazepines (TH‐BDZ) can be prepared through a one‐pot ruthenium‐catalyzed reaction encompassing two consecutive borrowing hydrogen cycles.
ChemInform Abstract: Rhodium‐Catalyzed C—H Functionalization‐Based Approach to Eight‐Membered Lactams.
Authors: Wu Shangze , Zeng Rong , Fu Chunling , Yu Yihua , Zhang Xue , Ma Shengming
Published: May 2015

A Rh(III) catalyzed formal [4 + 2 + 2] cyclization of N‐pivaloyloxybenzamides with various 1,6‐allene‐enes by C—H functionalization is reported.
ChemInform Abstract: Efficient Catalysis of the Aerobic Baeyer—Villiger Oxidation over a Bifunctional Catalyst Based on Cobalt Tetraphenylporphyrin Intercalated into Zn2Al Hydrotalcite.
Authors: Zhou Weiyou , Tian Peng , Sun Fu'an , He Mingyang , Chen Zaixin
Published: May 2015

The catalyst promotes both the oxidation of benzaldehyde to the corresponding percarboxylic acid and the conversion of cyclic ketones into lactones.
ChemInform Abstract: Reactivity of Vinyl Phosphonate Containing Diazoesters: Formation, Reactivity, and Utility.
Authors: Wang Jin , Rainier Jon D.
Published: May 2015

Diazo vinyl phosphonate (I) is regioselectively transformed in a rhodium‐catalyzed reaction with nucleophiles such as alcohols, amines including guanidine and thiols in order to form enol ethers, enamines, and vinyl sulfides, respectively.
ChemInform Abstract: Graphene Oxide as Recyclable Catalyst for One‐Pot Synthesis of α‐Aminophosphonates.
Authors: Dhopte Kiran B. , Raut Dnyaneshwar S. , Patwardhan Anand V. , Nemade Parag R.
Published: May 2015

α‐Aminophosphonates are prepared by Kabachnik—Fields reaction of aldehydes, amines, and trimethylphosphite using graphene oxide as catalyst.
ChemInform Abstract: Diterpenoid Lanceolatins A—G from Cephalotaxus lanceolata and Their Antiinflammatory and Antitumor Activities.
Authors: He Yi‐Ren , Shen Yun‐Heng , Shan Lei , Yang Xi , Wen Bo , Ye Ji , Yuan Xing , Li Hui‐Liang , Xu Xi‐Ke , Zhang Wei‐Dong
Published: May 2015

isolation, structure determination, antiinflammatory and antitumor activity of seven new diterpenoids, lanceolatins A—G (I)—(VI), along with five known diterpenoids
ChemInform Abstract: Neogenkwanines A—H: Daphnane‐Type Diterpenes Containing 4,7 or 4,6‐Ether Groups from the Flower Bud of Daphne genkwa.
Authors: Li Ling‐Zhi , Song Shao‐Jiang , Gao Pin‐Yi , Li Fei‐Fei , Wang Li‐Hui , Liu Qing‐Bo , Huang Xiao‐Xiao , Li Dan‐Qi , Sun Yu
Published: May 2015

Eight novel daphnane‐type ditepenes, neogenkwanines A—H, are isolated along with seven known ones.
ChemInform Abstract: Decarbonylative Radical Coupling of α‐Aminoacyl Tellurides: Single‐Step Preparation of γ‐Amino and α,β‐Diamino Acids and Rapid Synthesis of Gabapentin and Manzacidin A.
Authors: Nagatomo Masanori , Nishiyama Hayato , Fujino Haruka , Inoue Masayuki
Published: May 2015

α‐Aminoacyl tellurides (III) and (IX) generate α‐amino carbon radicals via decarbonylation.
ChemInform Abstract: Modified Julia Olefination on Sugar‐Derived Lactones: Synthesis of Difluoro‐exo‐Glycals.
Authors: Habib Samuel , Gueyrard David
Published: May 2015

A Smiles rearrangement—elimination sequence is developed which allows the preparation of various title compounds without isolation of the intermediate hemiketal.
ChemInform Abstract: Two New Hydronaphthoquinones from Sinningia aggregata (Gesneriaceae) and Cytotoxic Activity of Aggregatin D.
Authors: Verdan Maria Helena , Mera de Souza Lauro , Ernesto de Carvalho Joao , Vendramini Costa Debora B. , Salvador Marcos Jose , Barison Andersson , Alves Stefanello Maria Elida
Published: May 2015

isolation and structure elucidation of two new hydronaphthoquinones, aggregatins E (Ia) and F (Ib), along with twelve known compounds including cytotoxic aggregation D
ChemInform Abstract: Impurity Diffusion in Highly‐Ordered Intermetallic Compounds Studied by Nuclear Quadrupole Interactions
Authors: Collins Gary S. , Wang Qiaoming , Bevington John P.
Published: May 2015

Review: 30 refs.
ChemInform Abstract: Measuring Cr Volatility from Ferritic Stainless Steels: Novel and Conventional Methods Compared
Authors: Eziashi J. J. , Key C. , Smith R. , Amendola R. , Gannon P. E. , Froitzheim J.
Published: May 2015

Review: 9 refs.
ChemInform Abstract: Secondary Thioamides as Multidentate Ligands for Functional Metal Complexes
Authors: Okamoto Ken , Kuwabara Junpei , Kanbara Takaki
Published: May 2015

Review: 79 refs.
ChemInform Abstract: Towards the Electrochemical Conversion of Carbon Dioxide into Methanol
Authors: Albo J. , Alvarez‐Guerra M. , Castano P. , Irabien A.
Published: May 2015

Review: 221 refs.
ChemInform Abstract: Lipooligosaccharides from Mycobacteria: Structure, Function, and Synthesis
Authors: Bai Bing , Chu Chun‐jui , Lowary Todd L.
Published: May 2015

Review: [43 refs.
ChemInform Abstract: High Valent FeIV Chemistry in Sustainable Oxidation Catalysis
Authors: Chandrachud Preeti P. , Jenkins David M.
Published: May 2015

Review: [75 refs.
ChemInform Abstract: Terminal Ynamides: Synthesis, Coupling Reactions, and Additions to Common Electrophiles
Authors: Cook Andrea M. , Wolf Christian
Published: May 2015

Review: [45 refs.
ChemInform Abstract: Copper‐Catalyzed Cross‐Coupling: An Untapped Potential
Authors: Thapa Surendra , Shrestha Bijay , Gurung Santosh K. , Giri Ramesh
Published: May 2015

Review: [67 refs.
ChemInform Abstract: Synthesis of Indole and Its Derivatives in Water
Authors: Gupta Neeraj , Goyal Deepti
Published: May 2015

Review: 91 refs.
ChemInform Abstract: Insight into Microwave‐Assisted Synthesis of Benzo Derivatives of Five‐Membered N,N‐Heterocycles
Authors: Kaur Navjeet
Published: May 2015

Review: 130 refs.
ChemInform Abstract: Synthesis of Pillar[6]arenes and Their Host—Guest Complexes
Authors: Cao Derong , Meier Herbert
Published: May 2015

Review: [69 refs.
ChemInform Abstract: Synthesis of Acyclic and Cyclic Sulfamates: A Review
Authors: Saeidian Hamid , Abdoli Morteza , Mirjafary Zohreh
Published: May 2015

Review: [144 refs.
ChemInform Abstract: Dimethyl Acetylenedicarboxylate as a Building Block in Heterocyclic Synthesis
Authors: Heravi Majid M. , Alishiri Tooba
Published: May 2015

Review: 175 refs.
ChemInform Abstract: Synthesis, Biological Activity of Thiazolidinones Bearing Indoline Moiety and Isatin Based Hybrids
Authors: Havrylyuk Dmytro , Zimenkovsky Borys , Lesyk Roman
Published: May 2015

Review: 78 refs.
ChemInform Abstract: Pushing the Limits of Aminocatalysis: Enantioselective Transformations of α‐Branched β‐Ketocarbonyls and Vinyl Ketones by Chiral Primary Amines
Authors: Zhang Long , Fu Niankai , Luo Sanzhong
Published: May 2015

Review: 74 refs.
ChemInform Abstract: Transition‐Metal‐Catalyzed C—N Bond Forming Reactions Using Organic Azides as the Nitrogen Source: A Journey for the Mild and Versatile C—H Amination
Authors: Shin Kwangmin , Kim Hyunwoo , Chang Sukbok
Published: May 2015

Review: 73 refs.
ChemInform Abstract: One‐Pot Methods for the Protection and Assembly of Sugars
Authors: Zulueta Medel Manuel L. , Janreddy Donala , Hung Shang‐Cheng
Published: May 2015

Review: 149 refs.
ChemInform Abstract: Glycosylation Chemistry of 3‐Deoxy‐D‐manno‐Oct‐2‐ulosonic Acid (Kdo) Donors
Authors: Pradhan Tapan Kumar , Mong Kwok Kong Tony
Published: May 2015

Review: 99 refs.
ChemInform Abstract: α,β‐Unsaturated Diazoketones as Useful Platforms in the Synthesis of Nitrogen Heterocycles
Authors: Burtoloso Antonio C. B. , Dias Rafael M. P. , Bernardim Barbara
Published: May 2015

Review: 60 refs.
ChemInform Abstract: Pyranone Natural Products as Inspirations for Catalytic Reaction Discovery and Development
Authors: McDonald Benjamin R. , Scheidt Karl A.
Published: May 2015

Review: 67 refs.
ChemInform Abstract: Substrate Activation Strategies in Rhodium(III)‐Catalyzed Selective Functionalization of Arenes
Authors: Song Guoyong , Li Xingwei
Published: May 2015

Review: 59 refs.
ChemInform Abstract: Maximizing the Reactivity of Phenolic and Aminic Radical‐Trapping Antioxidants: Just Add Nitrogen!
Authors: Valgimigli Luca , Pratt Derek A.
Published: May 2015

Review: 37 refs.
ChemInform Abstract: Spin Flexoelectricity and Chiral Spin Structures in Magnetic Films
Authors: Pyatakov A. P. , Sergeev A. S. , Mikailzade F. A. , Zvezdin A. K.
Published: May 2015

Review: 32 refs.
ChemInform Abstract: Mimicking/Extracting Structure and Functions of Natural Products: Synthetic Approaches that Address Unexplored Needs in Chemical Biology
Authors: Hirai Go
Published: May 2015

Review: [37 refs.
ChemInform Abstract: Mucin Glycopeptide‐Protein Conjugates — Promising Antitumor Vaccine Candidates
Authors: Palitzsch Bjoern , Glaffig Markus , Kunz Horst
Published: May 2015

Review: [54 refs.
ChemInform Abstract: Diaryl‐Substituted Carboranes as Inhibitors of Hypoxia Inducible Factor‐1 Transcriptional Activity
Authors: Nakamura Hiroyuki , Tazaki Lisa , Kanoh Daisuke , Sato Shinichi
Published: May 2015

Review: 31 refs.
ChemInform Abstract: Improving the Carrier Balance of Light‐Emitting Electrochemical Cells Based on Ionic Transition Metal Complexes
Authors: Su Hai‐Ching , Hsu Jia‐Hong
Published: May 2015

Review: 82 refs.
ChemInform Abstract: Commercialization of Graphene‐Based Technologies: A Critical Insight.
Authors: Ciriminna Rosaria , Zhang Nan , Yang Min‐Quan , Meneguzzo Francesco , Xu Yi‐Jun , Pagliaro Mario
Published: May 2015

Review: [66 refs.
ChemInform Abstract: Aromaticity and Conjugation in 1,2‐Benzoquinone Valence Isomers and Congeners
Authors: Balaban Alexandru T. , Greer Alexander , Liebman Joel F.
Published: May 2015

Review: 225 refs.
ChemInform Abstract: Solid‐State NMR and Membrane Proteins
Authors: Opella Stanley J.
Published: May 2015

Review: 84 refs.
Energetische Evaluierung von Kältespeichern und Abwärmenutzung für Kühl‐ und Gefrieranwendungen
Authors: Beck Michael , Müller Karsten , Arlt Wolfgang
Published: May 2015

Eine thermodynamische Analyse zum Einsatz von Kältespeichern und der Abwärmenutzung bei Kühl‐ und Gefrieranwendungen wird vorgestellt. Die Energieeffizienz der betrachteten Systeme steht dabei im Fokus. Zudem wird die Umgebung als unendliche Wärmesenke zur direkten Ableitung der Wärme aus dem Kühlschrank untersucht. Es werden fünf verschiedene Konzepte beschrieben und anhand ihres Jahresenergie‐ und Jahresprimärenergiebedarfs verglichen.
Experimental Study of Methane Hydrate Decomposition Kinetics
Authors: Windmeier Christoph , Oellrich Lothar R.
Published: May 2015

Experimental investigations of methane hydrate dissociation kinetics were performed. The test rig consists of a stirred reactor equipped with particle size analysis. The observed dissociation rates were found to be about one order of magnitude faster than previously reported by others. A mass transfer control of the dissociation process is proposed to dominate in the proximity of a dispersed hydrate‐liquid interface. The results are relevant for the design of processes employing dispersed gas hydrates in chemical engineering and the production of natural gas from dispersed deposits.
Modulation of Retinoic Acid Receptor Subtypes by 5‐ and 8‐Substituted (Naphthalen‐2‐yl)‐based Arotinoids
Authors: Álvarez Susana , Lieb Michele , Martínez Claudio , Khanwalkar Harshal , Rodríguez‐Barrios Fátima , Álvarez Rosana , Gronemeyer Hinrich , de Lera Angel R.
Published: May 2015

Retinoid receptors (RARs and RXRs) transduce the signals of their natural and synthetic ligands (retinoids and rexinoids) to cellular transcriptional machinery to induce gene programs that control diverse biological and physiological effects on organisms. All‐trans‐retinoic acid, the natural ligand for RARs, is used therapeutically for the treatment of acute promyelocytic leukemia (APL), whereas the synthetic rexinoid bexarotene (a representative member of the aromatic retinoids or arotinoids) is approved for the treatment of cutaneous T‐cell lymphoma (CTCL). Other retinoids have found applications in the topical treatment of skin disorders. In continuation of previous work on the naphthalene‐based arotinoid scaffold, we synthesized a new series of (3‐halo)benzoic acids connected to C5‐ or C8‐substituted naphthyl rings via (E)‐ethenyl and amide and, for the C5 series, (E)‐chalcone linkers. These compounds were evaluated as RAR modulators in comparison with previously described dihydronaphthalene arotinoids with the same substitution pattern. Transactivation studies in this series revealed an absence of synergy between small halogen atoms (F, Cl) at C3 and the groups at C5 or C8, as had been observed on some of the dihydronaphthalene analogues. Instead, non‐halogenated 4‐(2‐naphthamido)benzoic acid derivatives transactivated toward the RARβ subtype in preference to the paralogues. The derivatives with bulkier substituents at C8 were characterized as dual RARβ/RARα antagonists, and (E)‐4‐[(8‐(phenylethynyl)naphthalene‐2‐yl)ethenyl]benzoic acid (11 c), with an ethenyl connector, was shown to be a potent antagonist of RARα.
Cancer registry data: Engaging the clinician to improve quality
Authors: Asare Elliot A. , Gress Donna M. , Greene Frederick L. , Winchester David P.
Published: May 2015

Cancer registry data items need to be updated to reflect current practice trends. Close collaboration between clinicians and registrars is needed to improve the quality of the data collected.
The assessment of scattered light in ophthalmic materials
Authors: Dain Stephen J. , Yuen Gloria S‐C.
Published: May 2015

The assessment of scattered light in lenses, sunglasses and eye protection has been carried out in various ways. Wide‐angle scatter (haze) is used in the United States, Australia and New Zealand. Small‐angle scatter (light diffusion) is specified in Europe. Little is known of the relationships within and between the methods. In an international standard, a single method is generally required. The measurement of wide‐angle scatter (haze) (two variations of a method) and small‐angle scatter (light diffusion) (three variations of a method) were carried out on 12 samples, 4 abraded, 4 with inclusion defects and 4 with surface coating defects, in an international inter‐laboratory comparison. The consensus means and confidence limits were used to compare two haze methods: the “Basic” light diffusion method and two variations of the “Simplified” light diffusion method. For abraded samples, haze and light diffusion measures are linearly related. For the remaining samples, the haze method was a much more sensitive detector of low levels of light scatter. The three measures of light diffusion are highly linearly correlated. Haze is the more sensitive measure for lower levels of light scatter when due to smaller scattering elements. The Basic and Simplified methods are highly linearly correlated. The red laser Simplified method returns a value 10% lower than that of the Basic method, and the green laser Simplified method returns a value 12% higher than that of the Basic method. These can be accounted for by a calibration factor or different acceptance values. © 2015 Wiley Periodicals, Inc. Col Res Appl, 41, 416–423, 2016
Measurement of Large Dipolar Couplings of a Liquid Crystal with Terminal Phenyl Rings and Estimation of the Order Parameters
Authors: Kumar R. V. Sudheer , Ramanathan Krishna V.
Published: May 2015

NMR spectroscopy is a powerful means of studying liquid‐crystalline systems at atomic resolutions. Of the many parameters that can provide information on the dynamics and order of the systems, 1H–13C dipolar couplings are an important means of obtaining such information. Depending on the details of the molecular structure and the magnitude of the order parameters, the dipolar couplings can vary over a wide range of values. Thus the method employed to estimate the dipolar couplings should be capable of estimating both large and small dipolar couplings at the same time. For this purpose, we consider here a two‐dimensional NMR experiment that works similar to the insensitive nuclei enhanced by polarization transfer (INEPT) experiment in solution. With the incorporation of a modification proposed earlier for experiments with low radio frequency power, the scheme is observed to enable a wide range of dipolar couplings to be estimated at the same time. We utilized this approach to obtain dipolar couplings in a liquid crystal with phenyl rings attached to either end of the molecule, and estimated its local order parameters.
Fluid Simulation of a Cusped Field Thruster
Authors: Liu H. , Wu H. , Meng Y. , Yang S. , Zhang J. , Yu D.
Published: May 2015

The cusped field thruster is a kind of newly developed electric propulsion device. The electric field at the channel exit and the low frequency oscillation were measured by former experiments. While the formation mechanism of them have not been fully interpreted yet. Through studying two distinguishing typical electron paths in the thrusters, a fluid model is built up along two electron paths, and then the model is completed by synthetically analyzing the effect of two electron paths. Time‐averaged electric potential distribution, anode current oscillation curve and time‐synchronized atom density and ion density distribution are obtained by simulation. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Temporal patterns of gene expression during calyx of held development
Authors: Kolson Douglas R. , Wan Jun , Wu Jonathan , Dehoff Marlin , Brandebura Ashley N. , Qian Jiang , Mathers Peter H. , Spirou George A.
Published: May 2015

Relating changes in gene expression to discrete developmental events remains an elusive challenge in neuroscience, in part because most neural territories are comprised of multiple cell types that mature over extended periods of time. The medial nucleus of the trapezoid body (MNTB) is an attractive vertebrate model system that contains a nearly homogeneous population of neurons, which are innervated by large glutamatergic nerve terminals called calyces of Held (CH). Key steps in maturation of CHs and MNTB neurons, including CH growth and competition, occur very quickly for most cells between postnatal days (P)2 and P6. Therefore, we characterized genome‐wide changes in this system, with dense temporal sampling during the first postnatal week. We identified 541 genes whose expression changed significantly between P0‐6 and clustered them into eight groups based on temporal expression profiles. Candidate genes from each of the eight profile groups were validated in separate samples by qPCR. Our tissue sample permitted comparison of known glial and neuronal transcripts and revealed that monotonically increasing or decreasing expression profiles tended to be associated with glia and neurons, respectively. Gene ontology revealed enrichment of genes involved in axon pathfinding, cell differentiation, cell adhesion and extracellular matrix. The latter category included elements of perineuronal nets, a prominent feature of MNTB neurons that is morphologically distinct by P6, when CH growth and competition are resolved onto nearly all MNTB neurons. These results provide a genetic framework for investigation of general mechanisms responsible for nerve terminal growth and maturation. © 2015 Wiley Periodicals, Inc. Develop Neurobiol 76: 166–189, 2016
Vacuum‐Treated Mo,S‐Doped TiO2:Gd Mesoporous Nanospheres: An Improved Visible‐Light Photocatalyst
Authors: Zhang Yunlong , Zhang Haijiao , Cheng Lingli , Miao Yu , Hu Le , Ding Guoji , Jiao Zheng , Bian Lifeng , Nguyen Manhtai , Zheng Guanghong
Published: May 2015

A one‐step hydrothermal process to convert Gd‐doped titanium glycolate precursor nanospheres into TiO2:Gd mesoporous nanospheres by Ostwald ripening and to cause in situ Mo‐ and S‐doping of TiO2 was investigated. Importantly, the photocatalytic ability of the Mo,S‐doped TiO2:Gd mesoporous nanospheres was 3.8 times higher than that of the only S‐doped samples and better than that of the MoS2 sub‐microspheres under visible‐light irradiation. Moreover, treatment of the samples under a low vacuum for 3 days (6.7 ± 0.7 Pa, 150 °C) reinforced the photocatalytic properties of the nanospheres and increased their efficiency threefold.
From Homonuclear Metal String Complexes to Heteronuclear Metal String Complexes
Authors: Hua Shao‐An , Cheng Ming‐Chuan , Chen Chun‐hsien , Peng Shie‐Ming
Published: May 2015

Invited for the cover of this issue is the group of Shie‐Ming Peng at the National Taiwan University in Taipei, Taiwan. The cover image shows a “vending machine” that generates heteronuclear metal string complexes. By inserting coins, representing suitable ligands, into the machine and selecting the desired combination of buttons, representing the metal ions, tailored complexes can be prepared! These chain‐like complexes offer an excellent electron‐transporting platform with potential applications as functional molecular wires.
One‐Pot Copper‐Catalysed Thioetherification of Aryl Halides Using Alcohols and Lawesson's Reagent in Diglyme
Authors: Gholinejad Mohammad
Published: May 2015

A new protocol for the thioetherification of structurally varied alcohols with aryl halides using Lawesson's reagent, catalysed by copper(I) iodide, and using diglyme as a safe solvent was developed. Using this method, the reactions of aryl halides proceeded efficiently, and the desired sulfides were obtained in high to excellent yields. The method uses alcohols as starting materials, which is a significant advantage over methods that start from thiols. Alcohols are widely commercially available in a much greater structural diversity than thiols, and they are also nontoxic and not foul‐smelling. A reaction mechanism was proposed.
The Nugent Reagent: A Formidable Tool in Contemporary Radical and Organometallic Chemistry
Authors: Rosales Antonio , Rodríguez‐García Ignacio , Muñoz‐Bascón Juan , Roldan‐Molina Esther , Padial Natalia M. , Morales Laura Pozo , García‐Ocaña Marta , Oltra J. Enrique
Published: May 2015

The vast range of reactions mediated by titanocene monochloride (Cp2TiCl, the Nugent reagent) in organic synthetic chemistry is reviewed. The power of the Nugent reagent in organic chemistry is demonstrated by its ability to promote and/or catalyse several efficient transformations under mild reaction conditions in the presence of several functional groups, in an environmentally friendly manner and with use of simple experimental procedures.
A Practical Synthesis of Rosuvastatin and Other Statin Intermediates
Authors: Tartaggia Stefano , Ferrari Clark , Pontini Marta , De Lucchi Ottorino
Published: May 2015

The efficient aldol condensation between a derivative of methyl 3‐hydroxy‐5‐oxohexanoate and a pyrimidinecarbaldehyde comprising the core structure of rosuvastatin has been developed as an alternative approach to the classical methods employing ylides for the synthesis of rosuvastatin. The formation of a double bond connecting the aromatic part with the side chain of the statin was effectively promoted by using a strong Lewis acid which provided the optimum result in combination with a tertiary amine. The method was also successfully applied to the synthesis of pitavastatin.
A Cascade Approach to Naphthalene Derivatives from o‐Alkynylbenzaldehydes and Enolizable Ketones via in‐situ‐Formed Acetals
Authors: Manojveer Seetharaman , Balamurugan Rengarajan
Published: May 2015

Using the in‐situ‐formed acetal strategy, a facile approach has been developed to synthesize naphthalene derivatives from o‐alkynylbenzaldehydes and enolizable ketones. In situ acetal formation assists the condensation between o‐alkynylbenzaldehydes and enolizable ketones to give chalcone derivatives under Brønsted acidic conditions. In situ acetal formation facilitates the reaction by increasing the electrophilicity of the carbonyl carbon of the o‐alkynylaldehyde through oxonium ion formation, and also by enhancing the nucleophilicity of the α carbon of the ketone through the formation of an enol ether. The formed chalcones undergo trans to cis isomerization to effect alkyne–carbonyl metathesis to give naphthalene derivatives.
Pricing S&P 500 Index Options: A Conditional Semi‐Nonparametric Approach
Authors: Guidolin Massimo , Hansen Erwin
Published: May 2015

We price S&P 500 index options under the assumption that the conditional risk‐neutral density function of the index follows a Semi‐Nonparametric (SNP) process with GARCH variance. The model is estimated combining a set of option contracts written on the index and the daily index return time series in the period 1996–2011. The in‐sample and out‐sample performance of the model is compared with several benchmark models, beating most of them. We conclude that a pricing model dealing simultaneously with non‐normalities and time‐varying volatility helps to mitigate the observed S&P 500 index option biases. © 2015 Wiley Periodicals, Inc. Jrl Fut Mark 36:217–239, 2016
A Novel Tetranuclear Organotin(IV) Carboxylate with Chain Structure: Synthesis, Crystal Structure, and Characterizations
Authors: Sougoule Aboubacar Sidiki , Abdoul balde Cheick , Keita Namory , Xiao Xiao , Han Xiao , Liang Jingwen , Zhu Dongsheng
Published: May 2015

A new tetranuclear organotin carboxylate {[(n‐Bu2SnO)2L]2}n (complex 1) was synthesized by the reaction of di‐n‐butyltin oxide with (p‐carboxymethoxy‐phenoxy) acetic acid (LH2) and characterized by elemental analyses: IR, UV–visible, 1H, 13C, 119Sn NMR spectroscopy and single crystal X‐ray study. X‐ray crystallography diffraction data revealed that the complex 1 was polymeric fashion with a chain structure containing a ladder‐like tetranuclear organo‐oxotin cluster. In the complex 1, the ligand LH2 is coordinated to the central tin(IV) atoms via the carboxylato‐O atoms. The tetranuclear tin system is formed by the bridges through the carbonyl oxygen atom of the carboxylate moieties and making the tin atom of pentacoordinated in distorted trigonal bipyramidal geometry. Single crystal X‐ray data indicate that the complex 1 crystallized in the cubic system with the space group C2/c.
Prognostic role of adjuvant radiotherapy in triple‐negative breast cancer: A historical cohort study
Authors: Bhoo‐Pathy Nirmala , Verkooijen Helena M. , Wong Fuh‐Yong , Pignol Jean‐Philippe , Kwong Ava , Tan Ern‐Yu , Aishah Taib Nur , Nei Wen‐Long , Ho Gwo‐Fuang , Tan Benita , Chan Patrick , Lee Soo‐Chin , Hartman Mikael , Yip Cheng‐Har , Dent Rebecca
Published: May 2015

The value of adjuvant radiotherapy in triple‐negative breast cancer (TNBC) is currently debated. We assessed the association between adjuvant radiotherapy and survival in a large cohort of Asian women with TNBC. Women diagnosed with TNBC from 2006 to 2011 in five Asian centers (N = 1,138) were included. Survival between patients receiving mastectomy only, breast‐conserving therapy (BCT, lumpectomy and adjuvant radiotherapy) and mastectomy with radiotherapy were compared, and adjusted for demography, tumor characteristics and chemotherapy types. Median age at diagnosis was 53 years (range: 23–96 years). Median tumor size at diagnosis was 2.5 cm and most patients had lymph node‐negative disease. The majority of patients received adjuvant chemotherapy (n = 861, 76%) comprising predominantly anthracycline‐based regimes. In 775 women with T1‐2, N0‐1, M0 TNBCs, 5‐year relative survival ratio (RSR) was highest in patients undergoing mastectomy only (94.7%, 95% CI: 88.8–98.8%), followed by BCT (90.8%, 95% CI: 85.0–94.7%), and mastectomy with radiotherapy (82.3%, 95% CI: 73.4–88.1%). The adjusted risks of mortality between the three groups were not significantly different. In 363 patients with T3‐4, N2‐3, M0 TNBCs, BCT was associated with highest 5‐year RSR (94.1%, 95% CI: 81.3–99.4%), followed by mastectomy with radiotherapy (62.7%, 95% CI: 54.3–70.1%), and mastectomy only (58.6%, 95% CI: 43.5–71.6%). Following multivariable adjustment, BCT and mastectomy with radiotherapy remained significantly associated with lower mortality risk compared to mastectomy only. Overall, adjuvant radiotherapy was associated with higher survival in women aged <40 years, but not in older women. Adjuvant radiotherapy appears to be independently associated with a survival gain in locally advanced as well as in very young TNBC.
Nuclear Localization Signal and p53 Binding Site in MAP/ERK Kinase Kinase 1 (MEKK1)
Authors: Chipps Elizabeth , Protzman April , Muhi M. Zubayed , Ando Shoko , Calvet James P. , Islam M. Rafiq
Published: May 2015

Previously, we showed that Mekk1 translocates to the nucleus, interacts with tumor suppressor protein p53, and co‐represses PKD1 transcription via an atypical p53 binding site on the minimal PKD1 promoter (JBC 285:38,818–38,831, 2010). In this study, we report the mechanisms of Mekk1 nuclear transport and p53 binding. Using GFP‐linked constitutively active‐Mekk1 (CA‐Mekk1) and a deletion strategy, we identified a nuclear localization signal (HRDVK) located at amino acid (aa) residues 1,349–1,353 in the C‐terminal Mekk1 catalytic domain. Deletion of this sequence in CA‐Mekk1 and full‐length Mekk1 significantly reduced their nuclear translocation in both HEK293T and COS‐1 cells. Using co‐immunoprecipitation, we identified an adjacent sequence (GANLID, aa 1,354–1,360) in Mekk1 responsible for p53 binding. Deletion of this sequence markedly reduced the interaction of Mekk1 with p53. Mekk1 does not appear to affect phosphorylation of Ser15, located in the Mdm2 interaction site, or other Ser residues in p53. However, Mekk1 mediates p53 protein stability in the presence of Mdm2 and reduces p53 ubiquitination, suggesting an interference with Mdm2‐mediated degradation of p53 by the ubiquitin‐proteasome pathway. J. Cell. Biochem. 116: 2903–2914, 2015. © 2015 Wiley Periodicals, Inc.
Oxygen Sensitivity of Placental Trophoblast Connexins 43 and 46: A Role in Preeclampsia?
Authors: Otto Teresa , Gellhaus Alexandra , Lüschen Navina , Scheidler Jan , Bendix Ivo , Dunk Caroline , Wolf Nadine , Lennartz Klaus , Köninger Angela , Schmidt Markus , Kimmig Rainer , Fandrey Joachim , Winterhager Elke
Published: May 2015

Several gap junction connexins have been shown to be essential for appropriate placental development and function. It is known that the expression and distribution of connexins change in response to environmental oxygen levels. The placenta develops under various oxygen levels, beginning at a low oxygen tension of approximately 2% and increasing to a tension of 8% after the onset of the uteroplacental circulation. Moreover, it has been shown that during preeclampsia (PE) placentas are subjected to chronic hypoxia. Therefore, we investigated oxygen sensitivity of placental connexins 43 and 46. Using the trophoblast cell line Jar, we demonstrated that the expression of connexin43 increased during acute hypoxia but decreased during chronic hypoxia. Chronic hypoxia resulted in the translocation of connexin43 from the membrane to the cytoplasm and in a reduction in its communication properties. In contrast, the expression of connexin46 was down‐regulated during chronic hypoxia and was translocated from perinuclear areas to the cell membrane. Hypoxia‐inducible factor (HIF) knockdown showed that the translocation of connexin43 but not that of connexin46 was HIF‐2α dependent and was mediated by phosphoinositide 3‐kinase. The up‐regulation of connexin43 in combination with the down‐regulation of connexin46 was confirmed in placental explants cultivated under low oxygen and in placentas with early‐onset PE. Taken together, in Jar cells, placental connexins 43 and 46 are regulated during periods of low oxygen in opposite manners. The oxygen sensing of connexins in the trophoblast may play a role in physiological and pathophysiological oxygen conditions and thus may contribute to PE. J. Cell. Biochem. 116: 2924–2937, 2015. © 2015 Wiley Periodicals, Inc.
Polarizable coarse‐grained models for molecular dynamics simulation of liquid cyclohexane
Authors: Szklarczyk Oliwia M. , Arvaniti Eirini , van Gunsteren Wilfred F.
Published: May 2015

Force field parameters for polarizable coarse‐grained (CG) supra‐atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine‐grained (FG) CH2r united atoms of the cyclohexane ring, and one representing three FG CH2r united atoms. Electronic polarizability is represented by a massless charge‐on‐spring particle connected to each CG bead. The model parameters were calibrated against the experimental density and heat of vaporization of liquid cyclohexane, and the free energy of cyclohexane hydration. Both models show good agreement with thermodynamic properties of cyclohexane, yet overestimate the self‐diffusion. The dielectric properties of the polarizable models agree very well with experiment. © 2015 Wiley Periodicals, Inc.
Basic Ionic Liquid as Catalyst and Reaction Media for the One‐pot Three‐component Regioselective Synthesis of Various Thiazol‐2‐imine Derivatives
Authors: Shiran Jafar Abbasi , Yahyazadeh Asieh , Yamin Bohari M. , Mamaghani Manouchehr , Albadi Jalal
Published: May 2015

Thiazol‐2‐imine derivatives were synthesized in an easy and efficient route from the regioselective one‐pot three‐component reaction of aryl amine, alkylisothiocyanate, and various α‐haloketones in [omim][OH] basic ionic liquid. Recyclable reaction media, catalyst free, and short reaction times are the main advantages of this protocol. This method produces the products at room temperature in excellent yields (68–96%). Furthermore, the target compound 6b was determined by X‐ray crystallographic analysis.
Synthesis, Crystal Structure, and Biological Activity of Novel Anthranilic Diamide Insecticide Containing Propargyl Ether Group
Authors: Huang Zhiqiang , Tong Jun , Zhou Sha , Xiong Lixia , Wang Hongxue , Zhao Yu
Published: May 2015

In search of environmentally benign insecticides with high activity, low toxicity, and low residue, a series of novel anthranilic diamide containing propargyl ether were designed and synthesized. All compounds were characterized by 1H NMR spectroscopy, high‐resolution mass spectrometry, or elemental analysis. The single crystal structure of 18g was determined by X‐ray diffraction. The insecticidal activities against Lepidoptera pests of the new compounds were evaluated. Their insecticidal activities against oriental armyworm (Mythimna separata) and diamondback moth (Plutella xylostella) indicated that most of the compounds showed moderate to high activities at the tested concentration.
NMR‐based approach to the analysis of radiopharmaceuticals: radiochemical purity, specific activity, and radioactive concentration values by proton and tritium NMR spectroscopy
Authors: Schenk David J. , Dormer Peter G. , Hesk David , Pollack Scott R. , Lavey Carolee Flader
Published: May 2015

Compounds containing tritium are widely used across the drug discovery and development landscape. These materials are widely utilized because they can be efficiently synthesized and produced at high specific activity. Results from internally calibrated 3H and 1H nuclear magnetic resonance (NMR) spectroscopy suggests that at least in some cases, this calibrated approach could supplement or potentially replace radio‐high‐performance liquid chromatography for radiochemical purity, dilution and scintillation counting for the measurement of radioactivity per volume, and liquid chromatography/mass spectrometry analysis for the determination of specific activity. In summary, the NMR‐derived values agreed with those from the standard approaches to within 1% to 9% for solution count and specific activity. Additionally, the NMR‐derived values for radiochemical purity deviated by less than 5%. A benefit of this method is that these values may be calculated at the same time that 3H NMR analysis provides the location and distribution of tritium atoms within the molecule. Presented and discussed here is the application of this method, advantages and disadvantages of the approach, and a rationale for utilizing internally calibrated 1H and 3H NMR spectroscopy for specific activity, radioactive concentration, and radiochemical purity whenever acquiring 3H NMR for tritium location.