9-amino-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 73569
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1c2c(cccc2C(=O)NCC1)N
• Canonical SMILES: O=C1NCCNc2c1cccc2N
• InChI: InChI=1S/C9H11N3O/c10-7-3-1-2-6-8(7)11-4-5-12-9(6)13/h1-3,11H,4-5,10H2,(H,12,13)
• InChIKey: XVHVPDMTBPMQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 9-Amino-1,2,3,4-tetrahydro-1,4-benzo[e]diazepin-5-one; 9-Amino-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

Database IDs

• CAS Number: 328546-66-3
• MDL Number: MFCD03265458
• PubChem SID: 162038488
• PubChem CID: 2771745

CALCULATED PROPERTIES

• Log P: 0.1698894
• Molar Refractivity: 52.9583 cm^3
• Polarizability: 18.406832 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.480483
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.16710939
• LogD (pH = 7.4): 0.1698543

PROPERTIES

Safety Information

• Storage Warning: Irritant