Compound: 1,4-Diazabicyclo[2.2.2]octane
SMILES: N12CCN(CC1)CC2
InChIKey: IMNIMPAHZVJRPE-UHFFFAOYSA-N
Synonyms: 1,4-Diazabicyclo[2.2.2]octane, Triethylenediamine, 280-57-9, Dabco, 1,4-DIAZABICYCLO(2.2.2)OCTANE, Dabco 33LV, Dabco crystal, 1,4-Ethylenepiperazine, TEDA, Texacat TD 100, Dabco EG, N,N'-endo-Ethylenepiperazine, 1,4-Diazabicyclo-octane, D 33LV, Thancat TD 33, DTXSID0022016, X8M57R0JS5, NSC-56362, DTXCID902016, CHEBI:151129, RefChem:191536, 205-999-9, Dabco S-25, Dabco R-8020, Triethylene diamine, TED, 1,4-diazabicyclo[2,2,2]octane, 1,4-Diaza[2.2.2]bicyclooctane, 1,4-Diazobicyclo(2.2.2)octane, MFCD00006689, NSC 56362, 1,4-Diazabicyclo [2.2.2] octane, 1,4-diazabicyclo[2.2.2]octane (dabco), 1,4-Diazobicyclo[2.2.2]octane, Bicyclo[2.2.2]-1,4-diazaoctane, 1,4-DIAZABICYCLO-(2,2,2)-OCTANE, Bicyclo(2,2,2)-1,4-diazaoctane, 1,4-diazabicyclo(2,2,2)octane, 1,4-diazobicyclo(2,2,2)octane, 1,4-diazobicyclo[2,2,2]octane, 1,4-diazabicyclo (2.2.2)octane, 1,4-diazabicyclo [2.2.2]octane, 1,4-diazabicyclo(2.2.2) octane, 1,4-diazabicyclo(2.2.2)-octane, 1,4-diazabicyclo[2.2.2] octane, 1,4-diazabicyclo[2.2.2]-octane, 1,4-diazabicyclo (2.2.2) octane, 1,4-diazabicyclo-[2,2,2]-octane, Dabco crystalline, 1,4-diaza-bicyclo[2.2.2]octane, Triethylene-diamine, Tegoamin 33, CAS-280-57-9, CCRIS 6692, HSDB 5556, EINECS 205-999-9, UNII-X8M57R0JS5, AI3-24809, Texacat TD-33, Bicyclo[2.2.2]octane, 1,4-diaza-, 1,4-DIAZABICYCLO-[2.2.2]OCTANE, EC 205-999-9, TEDA-L33, SCHEMBL14938, DABCO(R) 33-LV, SCHEMBL175064, TRIETHYLENEDIAMINE [MI], GTPL2577, orb2940233, orb3139100, SCHEMBL1042294, CHEMBL3183414, 1,4diazabicyclo[2,2,2]octane, TRIETHYLENEDIAMINE [HSDB], 1.4-diazabicyclo[2.2.2]octan, 1,4-Diazabicylo[2.2.2]octane, 1,4 diazabicyclo[2,2,2]octane, 1,4-diazabicyclo-2,2,2-octane, 1,4-diazabicyclo[2,2,21octane, 1,4-diazabicyclo[2.2.21octane, 1,4-Diazabicylco[2,2,2]octane, 1,4- diazabicyclo(2,2,2)octane, 1,4-di azabicyclo[2.2.2]octane, 1,4-diaza bicyclo[2,2,2]octane, 1,4-diaza bicyclo[2.2.2]octane, 1,4-diazabicyclo (2,2,2)octane, 1,4-diazabicyclo-[2,2,2]octane, 1,4-diazabicyclo[2,2,2]-octane, 1,4-diazabicyclo[2.2.2.]octane, HY-Y0566, NSC56362, Tox21_201323, Tox21_302908, 1,4-diazabicyclo (2,2,2) octane, 1,4-diazabicyclo-[2.2.2]-octane, SBB060902, STL185594, 1,4-diaza bicyclo-[2,2.2]-octane, 1,4-diaza-bicyclo-[2,2,2]-octane, AKOS000119052, CS-W020025, FD14322, MSK159846-1000M, NCGC00249025-01, NCGC00256609-01, NCGC00258875-01, 88935-43-7, BP-13441, PS-11951, D0134, NS00001624, ST50192129, EN300-18991, D70975, F043420, Q423673, Triethylenediamine Solution in Methanol, 1000ug/mL, F1908-0059, 1,4-Diazabicyclo[2.2.2]octane, ReagentPlus(R), >=99%, 1,4-Diazabicyclo[2.2.2]octane, Vetec(TM) reagent grade, 98%, InChI=1/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H
Theoretical properties:
molecular_formula: C6H12N2
molecular_weight: 112.17 g/mol
exact_mass: 112.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless hygroscopic crystals
color: Colorless hygroscopic crystals
boiling_point: 174 °C
melting_point: 158 °C
density: 1.14 at 28 °C (Water = 1)[NITE; Chemical Risk Information Platform (CHRIP). Biodegradation and Bioconcentration. Ver 2006.01.30 Updated. National Institute of Technology and Evaluation. Tokyo, Japan. Thiodiethylene glycolBicyclo
solubility: 13 g/100 g acetone at 25 °C; 51 g/100 g benzene at 25 °C; 77 g/100 g ethanol at 25 °C; 26.1 g/100 g methyl ethyl ketone at 25 °C
flash_point: 62 °C
vapor_pressure: 0.74 [mmHg]
Descriptions:
pubchem: Triethylenediamine is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has a role as an antioxidant, a reagent and a catalyst. It is a diamine, a bridged compound, a saturated organic heterobicyclic parent and a tertiary amino compound.
chebi: An organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between <em>N</em>1 and <em>N</em>4. It is typically used as a catalyst in polymerization reactions.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DABCO (1,4-diazabicyclo[2.2.2]octane), also known as triethylenediamine or TEDA, is a bicyclic organic compound with the formula N2(C2H4)3. This colorless solid is a highly nucleophilic tertiary amine base, which is used as a catalyst and reagent in polymerization and organic synthesis.
It is similar in structure to quinuclidine, but the latter has one of the nitrogen atoms replaced by a carbon atom. Regarding their structures, both DABCO and quinuclidine are unusual in that the methylene hydrogen atoms are eclipsed within each of the three ethylene linkages. Furthermore, the diazacyclohexane rings, of which there are three, adopt the boat conformations, not the usual chair conformations.