3-{6-methylimidazo[1,2-a]pyridin-2-yl}propanoic acid

• ChemBase ID: 59193
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c12n(cc(cc1)C)cc(n2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C11H12N2O2/c1-8-2-4-10-12-9(3-5-11(14)15)7-13(10)6-8/h2,4,6-7H,3,5H2,1H3,(H,14,15)
• InChIKey: QLMYOTVXGQPGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methylimidazo[1,2-a]pyridin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{6-methylimidazo[1,2-a]pyridin-2-yl}propanoic acid
• Synonyms: 3-(6-Methylimidazo[1,2-a]pyridin-2-yl)-propanoic acid

Database IDs

• MDL Number: MFCD06616915
• PubChem SID: 162063956
• PubChem CID: 4912874

CALCULATED PROPERTIES

• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2877216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4420587
• LogD (pH = 7.4): -1.2921301
• Log P: -0.405084
• Molar Refractivity: 56.4624 cm^3
• Polarizability: 21.096327 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false