JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,3-dihydro-1H-pyrazole
SMILES: N1NCC=C1
InChIKey: KEQTWHPMSVAFDA-UHFFFAOYSA-N
Synonyms: 2,3-dihydro-1H-pyrazole, 6569-23-9, DTXSID40400025, RefChem:244762, DTXCID10350881, dihydropyrazole, 3-pyrazoline, 1H-Pyrazole, 2,3-dihydro-, HT7XB7EU9D, SCHEMBL3240, SCHEMBL9472, SCHEMBL18061, SCHEMBL19100, SCHEMBL20453, SCHEMBL21826, SCHEMBL23399, SCHEMBL451806, SCHEMBL5229962, SCHEMBL15263215, KEQTWHPMSVAFDA-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C3H6N2
molecular_weight: 70.09 g/mol
exact_mass: 70.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: INDENE
SMILES: c12c(cccc1)CC=C2
InChIKey: YBYIRNPNPLQARY-UHFFFAOYSA-N
Synonyms: INDENE, 1H-Indene, 95-13-6, Indonaphthene, Inden, DTXSID8042052, NSC 9270, 67H8Y6LB8A, NSC-9270, DTXCID6022052, CHEBI:41921, RefChem:790898, CHEBI:37910, 202-393-6, MFCD00003777, CHEMBL192812, 9003-64-9, Indene 10 microg/mL in Methanol, Indenyl radical, HSDB 5286, EINECS 202-393-6, UNII-67H8Y6LB8A, indene, (1H-indene), Indene, 98%, INDENE [HSDB], INDENE [MI], Indene, >=99%, Indene, analytical standard, SCHEMBL8617, SCHEMBL29246, SCHEMBL29539, WLN: L56 BHJ, SCHEMBL157900, SCHEMBL277639, SCHEMBL277806, SCHEMBL441664, SCHEMBL742019, SCHEMBL745001, orb3025452, orb3026152, SCHEMBL1423172, SCHEMBL1423878, SCHEMBL3210567, SCHEMBL4121654, SCHEMBL6526220, SCHEMBL8024727, SCHEMBL8036370, SCHEMBL17633524, SCHEMBL23805024, SCHEMBL28039313, SCHEMBL29350094, MSK9078, NSC9270, NSC62567, Tox21_301215, BDBM50167941, NSC-62567, SBB040862, STL268869, AKOS000269048, AKOS025243274, EBC-618167, CAS-95-13-6, NCGC00255989-01, 71551-80-9, BS-22312, CS-0015092, CS-0198083, I0016, I0354, NS00001084, ST50214452, EN300-19944, D72500, F358247, Q421008, Q27115417, F0001-2266, Z104476162, InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H, Indene, contains 50-100 ppm tert-butylcatechol as stabilizer, technical grade, >=90%
Theoretical properties:
molecular_formula: C9H8
molecular_weight: 116.16 g/mol
exact_mass: 116.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LIQUID
color: LIQUID
boiling_point: 359 °F at 760 mmHg (NIOSH, 2024)
melting_point: 29 °F (NIOSH, 2024)
density: 0.997 (NIOSH, 2024) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: 173 °F (NIOSH, 2024)
vapor_pressure: 1.1 [mmHg]
Descriptions:
pubchem: 1H-indene is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.
chebi: An <em>ortho</em>-fused bicyclic arene comprising of benzene and cyclopentene rings.
chembl: INDENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Indene is an aromatic, polycyclic hydrocarbon with chemical formula C9H8.  It is composed of a benzene ring fused with a cyclopentene ring.  This flammable liquid is colorless although samples often are pale yellow.  The principal industrial use of indene is in the production of indene/coumarone thermoplastic resins. Substituted indenes and their closely related indane derivatives are important structural motifs found in many natural products and biologically active molecules, such as sulindac.
Compound: CYCLOPENTENE
SMILES: C1=CCCC1
InChIKey: LPIQUOYDBNQMRZ-UHFFFAOYSA-N
Synonyms: CYCLOPENTENE, 142-29-0, 1-Cyclopentene, UNII-ONM2CKV81Z, ONM2CKV81Z, NSC 5160, EINECS 205-532-9, UN2246, DTXSID6029171, NSC-5160, DTXCID609171, CHEBI:49155, EC 205-532-9, RefChem:129879, 205-532-9, InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H, LPIQUOYDBNQMRZ-UHFFFAOYSA-N, C5H8, MFCD00001394, 29300-20-7, 1-Cyclopentene #, Cyclopentene, 96%, WLN: L5UTJ, SCHEMBL1270, SCHEMBL9112, SCHEMBL37534, SCHEMBL68507, SCHEMBL130105, SCHEMBL130179, SCHEMBL327287, SCHEMBL330089, SCHEMBL330377, SCHEMBL374674, SCHEMBL449509, SCHEMBL449589, SCHEMBL450571, SCHEMBL3630272, SCHEMBL6860481, SCHEMBL7884186, SCHEMBL8776119, CHEMBL1797299, Cyclopentene, p.a., 99.0%, SCHEMBL17911641, SCHEMBL23908701, SCHEMBL23908706, NSC5160, Tox21_303765, AKOS000121282, FC45544, MSK162298-5000M, NCGC00356963-01, CAS-142-29-0, DB-360222, C1617, Cyclopentene [UN2246]  [Flammable liquid], NS00007646, Cyclopentene Solution in Methanol, 5000ug/mL, EN300-21672, Q415233, F0001-0496, 10016-46-3
Theoretical properties:
molecular_formula: C5H8
molecular_weight: 68.12 g/mol
exact_mass: 68.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 112 °F at 760 mmHg (USCG, 1999)
melting_point: -211 °F (USCG, 1999)
density: 0.774 (USCG, 1999) - Less dense than water; will float
flash_point: -30 °F (USCG, 1999)
vapor_pressure: 380.0 [mmHg]
Descriptions:
pubchem: Cyclopentene is a cycloalkene that is cyclopentane having one endocyclic double bond.
chebi: A cycloalkene that is cyclopentane having one endocyclic double bond.
chembl: CYCLOPENTENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentene is a chemical compound with the formula (CH2)3(CH)2. It is a colorless liquid with a petrol-like odor.  It has few applications, and thus is mainly used as a minor component of gasoline, present in concentrations of less than 1%. It is one of the principal cycloalkenes.
Compound: 2H-indene
SMILES: c1=2c(cccc1)=CCC2
InChIKey: BQTJMKIHKULPCZ-UHFFFAOYSA-N
Synonyms: 2H-indene, 270-53-1, CHEBI:33054, DTXSID10332142, RefChem:90110, DTXCID60283236, isoindene, 2H-Isoindene, QF4FM9ZP7E, UNII-QF4FM9ZP7E, SCHEMBL7600, SCHEMBL1233170, SCHEMBL1233172, SCHEMBL5592509, SCHEMBL7349382, Q6085797
Theoretical properties:
molecular_formula: C9H8
molecular_weight: 116.16 g/mol
exact_mass: 116.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2H-indene is an indene.
wikipedia: Ptaquiloside is a norsesquiterpene glucoside produced by bracken ferns (majorly Pteridium aquilinum) during metabolism. It is identified to be the main carcinogen of the ferns and to be responsible for their biological effects, such as haemorrhagic disease and bright blindness in livestock and oesophageal, gastric cancer in humans. Ptaquiloside has an unstable chemical structure and acts as a DNA alkylating agent under physiological conditions. It was first isolated and characterized by Yamada and co-workers in 1983.
The pure form ptaquiloside is a colorless amorphous compound. It is readily soluble in water and fairly soluble in ethyl acetate. Except in the plants, ptaquiloside has been detected in the milk and meat of affected livestock, as well as in the underground water and dry soil around bracken fern vegetation. The prevalence of ptaquiloside in daily sources along with its carcinogenic effects make it an increasing biological hazard in modern days.
Compound: heptalene
SMILES: C=12C(C=CC=CC1)=CC=CC=C2
InChIKey: DDTGNKBZWQHIEH-UHFFFAOYSA-N
Synonyms: heptalene, MJX2GL6N86, Bicyclo(5.5.0)dodecahexaene, 257-24-9, CHEBI:33077, DTXSID10420114, RefChem:145642, DTXCID90370961, UNII-MJX2GL6N86, C12H10, heptalen, SCHEMBL126608, SCHEMBL3512605, SCHEMBL3512905, SCHEMBL3512907, SCHEMBL3513595, SCHEMBL3513596, Q2027399
Theoretical properties:
molecular_formula: C12H10
molecular_weight: 154.21 g/mol
exact_mass: 154.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptalene is an ortho-fused bicyclic hydrocarbon and a mancude carbobicyclic parent.
wikipedia: Heptalene is a polycyclic hydrocarbon with chemical formula C12H10, composed of two fused cycloheptatriene rings. It is an unstable, non-planar compound which is non-aromatic. The dianion, however, satisfies Hückel's rule, is thermally stable, and is planar.
Compound: Prismane
SMILES: C12C3C4C1C4C23
InChIKey: RCJOMOPNGOSMJU-UHFFFAOYSA-N
Synonyms: Prismane, 650-42-0, DTXSID90486733, RefChem:176027, DTXCID90437543, SCHEMBL887188, SCHEMBL30145613, Tetracyclo[2.2.0.0~2,6~.0~3,5~]hexane, Q425090
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 78.11 g/mol
exact_mass: 78.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Prismane or Ladenburg benzene is a polycyclic hydrocarbon with the formula C6H6. It is an isomer of benzene, specifically a valence isomer. Prismane is far less stable than benzene. The carbon (and hydrogen) atoms of the prismane molecule are arranged in the shape of a six-atom triangular prism—this compound is the parent and simplest member of the prismanes class of molecules. Albert Ladenburg proposed this structure for the compound now known as benzene. The compound was not synthesized until 1973.
Compound: Actinidine
SMILES: n1cc(c2CC[C@@H](c2c1)C)C
InChIKey: ZHQQRIUYLMXDPP-ZETCQYMHSA-N
Synonyms: Actinidine, 524-03-8, (-)-Actinidine, (7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine, VWU976C78Y, CHEBI:2443, 5H-2-Pyrindine, 6,7-dihydro-4,7-dimethyl-, (S)-, (7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta(c)pyridine, (7S)-6,7-Dihydro-4,7-dimethyl-5H-cyclopenta(c)pyridine, (7S)-6,7-Dihydro-4,7-dimethyl-5H-cyclopenta[c]pyridine, RefChem:906288, L-(-)-Actinidine, 5H-Cyclopenta[c]pyridine, 6,7-dihydro-4,7-dimethyl-, (7S)-, (S)-(-)-actidine, DTXSID70894115, UNII-VWU976C78Y, (S)-6,7-Dihydro-4,7-dimethyl-5H-2-pyrindine, SCHEMBL692365, (7S)-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine, AKOS028108983, NS00094379, C09910, Q343309, (S)-4,7-Dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Theoretical properties:
molecular_formula: C10H13N
molecular_weight: 147.22 g/mol
exact_mass: 147.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Actinidine is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a pheromone and a plant metabolite. It is a pyridine alkaloid and a cyclopentapyridine.
chebi: A member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[<em>c</em>]pyridine bearing two methyl substituents at positions 4 and 7.
wikipedia: Actinidine is an iridoid produced in nature by a wide variety of plants and animals. It was the first cyclopentanoid monoterpene alkaloid to be discovered. It is one of several compounds that may be extracted from the valerian (Valeriana officinalis) root and silver vine (Actinidia polygama), as well as several types of insects in the larval and imaginal stages. Actinidine is a cat attractant, with effects like those of nepetalactone, the active compound found in catnip.
Certain species of stick insects, including Megacrania batesii and Megacrania tsudai, possess a chemical defense mechanism which involves the secretion of an actinidine-containing substance from the prothoracic glands, when threatened by a predator.
Compound: Miroprofen
SMILES: O=C(O)C(c1ccc(-c2nc3ccccn3c2)cc1)C
InChIKey: OJGQFYYLKNCIJD-UHFFFAOYSA-N
Synonyms: Miroprofen, 55843-86-2, Miroprofene, Miroprofeno, Miroprofenum, Y-9213, p-Imidazo(1,2-a)pyridin-2-ylhydratropic acid, Y 9213, CHEBI:76249, 2-(p-(2-Imidazo(1,2-a)pyridyl)phenyl)propionic acid, S00I5XG484, 4-Imidazo(1,2-a)pyridin-2-yl-alpha-methylbenzeneacetic acid, DTXSID30866515, Benzeneacetic acid, 4-imidazo(1,2-a)pyridin-2-yl-alpha-methyl-, 2-[p-(2-imidazo[1,2-a]pyridyl)phenyl]propionic acid, RefChem:159055, DTXCID90814794, Miroprofen [INN], 2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propanoic acid, 2-[4-(imidazo[1,2-a]pyridin-2-yl)phenyl]propanoic acid, 2-(4-(Imidazo(1,2-a)pyridin-2-yl)phenyl)propionic acid, Antopen, Y 0213; Y 9213, 2-[4-(imidazo[1,2-a]pyridin-2-yl)phenyl]propionic acid, Miroprofene [INN-French], Miroprofenum [INN-Latin], Miroprofeno [INN-Spanish], BRN 0888858, 2-(4-(imidazo[1,2-a]pyridin-2-yl)phenyl)propanoic acid, UNII-S00I5XG484, 1-Methoxy-3-(2-nitro-1-imidazolyl)-2-propanol, 2-(p-(2-Imidazo(1,2-a)pyridiyl)phenyl)propionsaeure [German], Propionic acid, 2-(4-(imidazo(1,2-a)pyridin-2-yl)phenyl)-, MIROPROFEN [JAN], SCHEMBL26767, 2-(p-(2-Imidazo(1,2-a)pyridiyl)phenyl)propionsaeure, orb1696095, CHEMBL2106551, OJGQFYYLKNCIJD-UHFFFAOYSA-N, Propionic acid, 2-(p-(imidazo(1,2-a)pyridin-2-yl)phenyl)-, BDBM50486822, AKOS040753062, HY-17487, CS-0009222, NS00124073, Q3858912
Theoretical properties:
molecular_formula: C16H14N2O2
molecular_weight: 266.29 g/mol
exact_mass: 266.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 54.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Miroprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a platelet aggregation inhibitor. It is a monocarboxylic acid and an imidazopyridine. It is functionally related to a propionic acid.
chebi: A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-<em>a</em>]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties.
chembl: MIROPROFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Miroprofen (INN) is an analgesic and NSAID, meaning that it has anti-inflammatory, antipyretic and antiplatelet aggregation activity. Chemically it is a carboxylic acid belonging to the group of phenylpropanoic acids.
Compound: Cyclobutene
SMILES: C1=CCC1
InChIKey: CFBGXYDUODCMNS-UHFFFAOYSA-N
Synonyms: Cyclobutene, 1-Cyclobutene, 822-35-5, EINECS 212-496-8, CHEBI:51206, DTXSID60231616, RefChem:129403, DTXCID90154107, 212-496-8, CFBGXYDUODCMNS-UHFFFAOYSA-N, InChI=1/C4H6/c1-2-4-3-1/h1-2H,3-4H, cyclobut-1-ene, 1-Cyclobutene #, SCHEMBL1474, SCHEMBL25653, SCHEMBL34570, SCHEMBL129122, SCHEMBL130460, SCHEMBL141268, SCHEMBL145291, SCHEMBL453508, SCHEMBL3637558, SCHEMBL14937506, AKOS006332479, NS00038176, EN300-114282, Q411757
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclobutene is a cycloalkene.
wikipedia: Cyclobutene is an organic compound with the chemical formula C4H6. It is a cycloalkene. It is a colorless gas that easily condenses. It is of interest in research but currently has no practical applications. A modern synthesis involves the 2-step dehydration of cyclobutanol. The compound was first prepared by thermolysis of the ammonium salt [C4H7N(CH3)3]OH (cyclobutyltrimethylammonium hydroxide).
Cyclobutene thermally isomerizes to 1,3-butadiene. This strongly exothermic reaction reflects the dominance of ring strain. In contrast, the corresponding equilibrium for hexafluorocyclobutene disfavors hexafluorobutadiene.
SMILES: c1(ccccc1)/C=C/c2ccccc2
InChIKey: PJANXHGTPQOBST-VAWYXSNFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of stilbene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1-BUTYNE
SMILES: C(#C)CC
InChIKey: KDKYADYSIPSCCQ-UHFFFAOYSA-N
Synonyms: 1-BUTYNE, but-1-yne, Ethyl acetylene, Butyne-1, UN2452, UNII-A6B47CPN6W, EINECS 203-451-3, A6B47CPN6W, Ethylacetylene, inhibited, Ethyl acetylene, inhibited, C2H5C.$.CH, DTXSID4029141, CHEBI:48087, UN 2452, ETHYL ACETYLENE, (STABILIZED), ETHYL ACETYLENE, [STABILIZED], Etilacetileno, inhibido, RefChem:75284, Ethylacetylene, stabilise, DTXCID709141, ETHYL ACETYLENE, STABILIZED, Etilacetileno, inhibido (Spanish DOT), Ethylacetylene, stabilise (French DOT), InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H, KDKYADYSIPSCCQ-UHFFFAOYSA-N, 107-00-6, Ethylacetylene, Ethylethyne, MFCD00039944, Butyne, n-but-1-yne, 1-Butyne 98%, SCHEMBL3342, SCHEMBL3343, SCHEMBL4736, 1-Butyne, >=98%, SCHEMBL20344, SCHEMBL37868, SCHEMBL141281, SCHEMBL600739, SCHEMBL845658, SCHEMBL846123, SCHEMBL908609, SCHEMBL6321542, SCHEMBL6478649, SCHEMBL6637208, SCHEMBL9521856, DB-030729, NS00021485, Q161597, Ethylacetylene, inhibited [UN2452]  [Flammable gas]
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: But-1-yne is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.
chebi: A terminal acetylenic compound that is butane carrying a triple bond at position 1.
wikipedia: 1-Butyne is an organic compound with the formula CH3CH2C≡CH. It is a terminal alkyne.  The compound is a common terminal alkyne substrate in diverse studies of catalysis. It is a colorless combustible gas. In 2017, 3.9 million pounds (1,700 long tons) was produced in the USA.
1-Butyne participates in reactions typical for terminal alkynes, such as alkyne metathesis, hydrogenation, condensation with formaldehyde. Based on its heat of combustion, it is slightly more stable than its isomer 2-butyne.
The combustion of 1-Butyne produces propargyl radicals, a precursor to soot and polycyclic aromatic hydrocarbons, as the propargyl radicals can form basic aromatic rings, making butyne's fuel usage a concern for emissions.
1-Butyne is in unsaturated C4 petroleum cuts, and has to be separated out in industrial hydrorefining to make 1-butene, which is used to make low density polyethylene and polybutene. Distillation is impractical due to similar boiling points, so 1-butyne is removed by catalytic hydrogenation. Usually the catalyst is palladium, operated with liquid hydrocarbon and hydrogen gas at 20-60°C and pressures up to 10 bar.
Compound: methylone
SMILES: O=C(c1cc2OCOc2cc1)C(NC)C
InChIKey: VKEQBMCRQDSRET-UHFFFAOYSA-N
Synonyms: methylone, 186028-79-5, 2-Methylamino-1-(3,4-methylenedioxyphenyl)propan-1-one, mdmc, BK-MDMA, 3,4-Methylenedioxy-N-methylcathinone, L4I4B1R01F, METHYLENEDIOXYMETHCATHINONE, J899.632F, beta-keto-3,4-methylenedioxymethamphetamine, 3,4-methylenedioxy-N-methylcathinonmethylone, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)-, DTXSID80870167, BETAK-MDMA, RefChem:158275, DTXCID30218035, .BETA.K-MDMA, M1 (PSYCHEDELIC), 1-(2H-1,3-Benzodioxol-5-yl)-2-(methylamino)propan-1-one, CHEMBL3604010, UNII-L4I4B1R01F, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one, HSDB 7997, (RS)-methylone, DEA no. 7540, SCHEMBL1826389, 2-(Methylamino)-1-(1,3-benzodioxol-5-yl)-1-propanone, SCHEMBL29403494, CHEBI:182618, VKEQBMCRQDSRET-UHFFFAOYSA-N, BDBM50114073, NS00002964, C20126, Q4046265
Theoretical properties:
molecular_formula: C11H13NO3
molecular_weight: 207.23 g/mol
exact_mass: 207.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methylone is a member of benzodioxoles.
chembl: METHYLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Methylone, also known as 3,4-methylenedioxy-N-methylcathinone (MDMC), is an entactogen and stimulant drug of the amphetamine, cathinone, and MDxx families related to 3,4-methylenedioxymethamphetamine (MDMA; "ecstasy"). It is the β-keto or cathinone analogue of MDMA. The drug is usually taken orally, but can also be administered by other routes.
It acts as a serotonin–norepinephrine–dopamine releasing agent (SNDRA). The drug has much less activity at the vesicular monoamine transporter 2 (VMAT2) than MDMA and may have less serotonergic neurotoxicity. In contrast to certain other entactogens like MDMA, methylone does not appear to be a significant agonist of the serotonin 5-HT2 receptors. Methylone is similar in its effects to MDMA, producing entactogenic effects and euphoria, but has a reputation of being gentler than MDMA and only lasts about half as long. Side effects of methylone include tachycardia, hangover, and insomnia. It may have reduced negative after-effects compared to MDMA. Methylone's onset is about 0.5 hours and its duration is about 2 to 3 hours.
Methylone was first synthesized by Peyton Jacob III and Alexander Shulgin in the mid-1990s and was first described in the literature in 1996. It was patented by Jacob and Shulgin as a potential antidepressant and antiparkinsonian agent, but was never developed or marketed for such uses. Methylone was encountered as a designer and recreational drug by 2004 and has become a controlled substance in many countries. Similarly to MDMA, it is being developed for the treatment of post-traumatic stress disorder (PTSD).