AN-9a
Basic information
- CAS
87896-35-3- Standard SMILES
CCOC(=O)C1CC(c2ccccc2)Nc2ccccc2N1- InChIKey
OPNRSRUBCMQEJA-UHFFFAOYSA-N- Molecular formula
- C18H20N2O2
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.15247789
Names & identifiers
- Preferred name
- AN-9a
- IUPAC
- ethyl 2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate
Names & synonyms
AN-9a87896-35-3RefChem:10769632,3,4,5-Tetrahydro-4-phenyl-1H-1,5-benzodiazepine-2-carboxylic acid ethyl ester1H-1,5-Benzodiazepine-2-carboxylic acid, 2,3,4,5-tetrahydro-4-phenyl-, ethyl esterDTXSID601007837Ethyl 4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylate
Database identifiers
- CAS
87896-35-3- PubChem CID
- 55762
- DTXSID
DTXSID601007837
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 368
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Related reactions
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Compound notes
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