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

• ChemBase ID: 24646
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n12c(nc(c1)CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C10H10N2O2/c13-10(14)5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5H2,(H,13,14)
• InChIKey: WUAVUQJOFIIVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887405-28-9
• MDL Number: MFCD09864280
• PubChem SID: 160987953
• PubChem CID: 28063581

CALCULATED PROPERTIES

• Acid pKa: 4.1762366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93857396
• LogD (pH = 7.4): -1.9901816
• Log P: -0.88710356
• Molar Refractivity: 51.4212 cm^3
• Polarizability: 19.338305 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false