Basic information
- CAS
66596-62-1- Standard SMILES
Cc1nc2cccc3c2n1CCNC3- InChIKey
WWOSHHFVXPUSNJ-UHFFFAOYSA-N- Molecular formula
- C11H13N3
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.11094743
Names & identifiers
- Preferred name
- Imidazo(4,5,1-jk)(1,4)benzodiazepine, 4,5,6,7-tetrahydro-2-methyl-
- IUPAC
- 2-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
- English name
- Imidazo[4,5,1-jk][1,4]benzodiazepine, 4,5,6,7-tetrahydro-2-methyl- (9CI)
- Molecular formula
- C11H13N3
- Molecular weight
- 187.24
Names & synonyms
BRN 061218766596-62-1Imidazo(4,5,1-jk)(1,4)benzodiazepine, 4,5,6,7-tetrahydro-2-methyl-DTXSID602167612-Methyl-4,5,6,7-tetrahydroimidazo(4,5,1-jk)benzodiazepine-1,4RefChem:348805DTXCID90139252WWOSHHFVXPUSNJ-UHFFFAOYSA-N2-Methyl-4,5,6,7-tetrahydroimidazo(4,5,1-jk)(1,4)benzodiazepine2-Methyl-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepineAKOS006279868Imidazo[4,5,1-jk][1,4]benzodiazepine, 4,5,6,7-tetrahydro-2-methyl- (9CI)
Database identifiers
- CAS
66596-62-1- PubChem CID
- 604247
- DTXSID
DTXSID60216761- Nikkaji
- J86.794B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 29.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Boiling point
- 400.9 · 400.9±33.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 9.19 · 9.19±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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