3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid

• ChemBase ID: 255666
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(nc(n2c1CCCCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n2c1CCCCC2)c1ccccc1
• InChI: InChI=1S/C15H16N2O2/c18-15(19)13-12-9-5-2-6-10-17(12)14(16-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19)
• InChIKey: UOFZDTQOLKIQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• IUPAC Traditional name: 3-phenyl-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• Synonyms: 3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid

Database IDs

• MDL Number: MFCD09971640
• PubChem SID: 164311576
• PubChem CID: 25342175

CALCULATED PROPERTIES

• Acid pKa: 1.4633979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3652483
• LogD (pH = 7.4): 0.08994048
• Log P: 1.5903862
• Molar Refractivity: 83.0394 cm^3
• Polarizability: 28.060837 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.024

Product Information

• Purity: 95%