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

• ChemBase ID: 279529
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12NC(=O)CCN(c1ccc(C(=O)O)c2)C
• Canonical SMILES: O=C1CCN(c2c(N1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C11H12N2O3/c1-13-5-4-10(14)12-8-6-7(11(15)16)2-3-9(8)13/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
• InChIKey: IQORTEVXEXTVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16085761
• PubChem SID: 164335439
• PubChem CID: 54595316

CALCULATED PROPERTIES

• Acid pKa: 4.5662875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06692187
• LogD (pH = 7.4): -1.8408542
• Log P: 0.9149247
• Molar Refractivity: 60.7461 cm^3
• Polarizability: 21.679087 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%