3-(4-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid

• ChemBase ID: 256356
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: c1(nc(n2c1CCCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nc(c2n1CCCCC2)C(=O)O
• InChI: InChI=1S/C15H15FN2O2/c16-11-7-5-10(6-8-11)14-17-13(15(19)20)12-4-2-1-3-9-18(12)14/h5-8H,1-4,9H2,(H,19,20)
• InChIKey: XNFODVDNLZQGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxylic acid

Database IDs

• MDL Number: MFCD10686866
• PubChem SID: 164312266
• PubChem CID: 28819560

CALCULATED PROPERTIES

• Acid pKa: 1.4653087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5143145
• LogD (pH = 7.4): 0.24455795
• Log P: 1.7290124
• Molar Refractivity: 83.2558 cm^3
• Polarizability: 27.744585 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.17

Product Information

• Purity: 95%