3-({8-methylimidazo[1,2-a]pyridin-2-yl}methoxy)benzoic acid

• ChemBase ID: 253228
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c12n(cc(n1)COc1cc(C(=O)O)ccc1)cccc2C
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H14N2O3/c1-11-4-3-7-18-9-13(17-15(11)18)10-21-14-6-2-5-12(8-14)16(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: XONVDGWYZQGQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({8-methylimidazo[1,2-a]pyridin-2-yl}methoxy)benzoic acid
• IUPAC Traditional name: 3-({8-methylimidazo[1,2-a]pyridin-2-yl}methoxy)benzoic acid
• Synonyms: 3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD09040392
• PubChem SID: 164309138
• PubChem CID: 16227706

CALCULATED PROPERTIES

• Acid pKa: 3.8333848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84426177
• LogD (pH = 7.4): -0.37880453
• Log P: 0.9353443
• Molar Refractivity: 78.7874 cm^3
• Polarizability: 29.48834 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%