5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carboxylic acid

• ChemBase ID: 90969
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1c2n(CCCCC2)c(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n1CCCCC2
• InChI: InChI=1S/C9H12N2O2/c12-9(13)7-6-10-8-4-2-1-3-5-11(7)8/h6H,1-5H2,(H,12,13)
• InChIKey: KENUGPLNQCEXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carboxylic acid
• Synonyms: 6,7,8,9-Tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08235233
• PubChem SID: 162077673
• PubChem CID: 26967338

CALCULATED PROPERTIES

• Acid pKa: 1.1728394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41329175
• LogD (pH = 7.4): -0.73319644
• Log P: -0.40694234
• Molar Refractivity: 47.5812 cm^3
• Polarizability: 17.845774 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true