2-(4-methylphenyl)imidazo[1,2-a]pyridine-8-carboxylic acid

• ChemBase ID: 114748
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c12nc(cn2cccc1C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C15H12N2O2/c1-10-4-6-11(7-5-10)13-9-17-8-2-3-12(15(18)19)14(17)16-13/h2-9H,1H3,(H,18,19)
• InChIKey: FCJHQKOIULGKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)imidazo[1,2-a]pyridine-8-carboxylic acid
• Synonyms: 2-(4-Methylphenyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD09864106
• PubChem SID: 162100672
• PubChem CID: 42281524

CALCULATED PROPERTIES

• Acid pKa: 3.1559982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92139065
• LogD (pH = 7.4): -0.41657388
• Log P: 1.8063666
• Molar Refractivity: 72.998 cm^3
• Polarizability: 28.336578 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.395

Product Information

• Purity: 95+%