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

• ChemBase ID: 63365
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n12cccc(c1ncc2)C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1ncc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-1-4-10-5-3-9-7(6)10/h1-5H,(H,11,12)
• InChIKey: WHOCKNWCRFHEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133427-08-4
• MDL Number: MFCD06739251
• PubChem SID: 162029104
• PubChem CID: 11715357

CALCULATED PROPERTIES

• Acid pKa: 1.9905692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9131744
• LogD (pH = 7.4): -1.71765
• Log P: -0.8795078
• Molar Refractivity: 43.1926 cm^3
• Polarizability: 15.658537 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Partition Coefficient: 0.177
• Hydrophobicity(logP): 1.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%