methyl 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylate

• ChemBase ID: 282294
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1c2cc(C(=O)OC)ccc2NCCC1=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)CCN2
• InChI: InChI=1S/C11H12N2O3/c1-16-11(15)7-2-3-8-9(6-7)13-10(14)4-5-12-8/h2-3,6,12H,4-5H2,1H3,(H,13,14)
• InChIKey: UHEOWHQPWJQSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977182
• PubChem SID: 180667825
• PubChem CID: 50989133

CALCULATED PROPERTIES

• Acid pKa: 13.407328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62492883
• LogD (pH = 7.4): 0.6255448
• Log P: 0.625553
• Molar Refractivity: 61.2804 cm^3
• Polarizability: 21.92231 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%