2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 114747
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c12nc(cn2cccc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccn2c1nc(c2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14(18)11-7-4-8-16-9-12(15-13(11)16)10-5-2-1-3-6-10/h1-9H,(H,17,18)
• InChIKey: KWBNZRKTIVPZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 2-Phenyl-imidazo[1,2-a]pyridine-8-carboxylic acid; 2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 131862-27-6
• MDL Number: MFCD09864105
• PubChem SID: 162099945
• PubChem CID: 22147631

CALCULATED PROPERTIES

• Acid pKa: 3.1557672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4077657
• LogD (pH = 7.4): -0.9301217
• Log P: 1.2944243
• Molar Refractivity: 67.9568 cm^3
• Polarizability: 26.571964 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.097

Product Information

• Purity: 95+%