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

• ChemBase ID: 270875
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1c2cc(C(=O)OCC)ccc2NCCC1=O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)CCN2
• InChI: InChI=1S/C12H14N2O3/c1-2-17-12(16)8-3-4-9-10(7-8)14-11(15)5-6-13-9/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: QONJEYBKPNEQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977019
• PubChem SID: 164326785
• PubChem CID: 50988001

CALCULATED PROPERTIES

• Acid pKa: 13.4071045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98174167
• LogD (pH = 7.4): 0.9823528
• Log P: 0.98236096
• Molar Refractivity: 66.029 cm^3
• Polarizability: 23.75364 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%