4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid

• ChemBase ID: 269987
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1c2cc(C(=O)O)ccc2NCCC1=O
• Canonical SMILES: O=C1CCNc2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c13-9-3-4-11-7-2-1-6(10(14)15)5-8(7)12-9/h1-2,5,11H,3-4H2,(H,12,13)(H,14,15)
• InChIKey: RVEFJTNHWHRSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
• Synonyms: 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11180938
• PubChem SID: 164325897
• PubChem CID: 43142325

CALCULATED PROPERTIES

• Acid pKa: 4.6100173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6945763
• LogD (pH = 7.4): -2.4657798
• Log P: 0.1366478
• Molar Refractivity: 56.5113 cm^3
• Polarizability: 19.85265 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%