3-{imidazo[1,2-a]pyridin-2-ylmethoxy}benzoic acid

• ChemBase ID: 250765
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: n1c2n(cc1COc1cc(C(=O)O)ccc1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H12N2O3/c18-15(19)11-4-3-5-13(8-11)20-10-12-9-17-7-2-1-6-14(17)16-12/h1-9H,10H2,(H,18,19)
• InChIKey: ROUKEPGFOKOYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-ylmethoxy}benzoic acid
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-ylmethoxy}benzoic acid
• Synonyms: 3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD07686073
• PubChem SID: 164306675
• PubChem CID: 7063877

CALCULATED PROPERTIES

• Acid pKa: 3.8306725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3435035
• LogD (pH = 7.4): -0.9931903
• Log P: 0.47874725
• Molar Refractivity: 73.7462 cm^3
• Polarizability: 27.727037 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%