2-{imidazo[1,2-a]pyridin-3-yl}acetic acid

• ChemBase ID: 24766
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n12c(cnc1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2,(H,12,13)
• InChIKey: ZVBVKRNOISRONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[1,2-a]pyridin-3-yl}acetic acid
• IUPAC Traditional name: imidazo[1,2-a]pyridin-3-ylacetic acid
• Synonyms: Imidazo[1,2-a]pyridin-3-ylacetic acid

Database IDs

• CAS Number: 17745-04-9
• MDL Number: MFCD01720477
• PubChem SID: 160988073
• PubChem CID: 87284

CALCULATED PROPERTIES

• Acid pKa: 3.869043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99955827
• LogD (pH = 7.4): -1.9697875
• Log P: -0.9541983
• Molar Refractivity: 47.1215 cm^3
• Polarizability: 17.504513 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false