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

• ChemBase ID: 250764
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: n1c2n(cc1COc1c(C(=O)O)cccc1)cccc2
• Canonical SMILES: OC(=O)c1ccccc1OCc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H12N2O3/c18-15(19)12-5-1-2-6-13(12)20-10-11-9-17-8-4-3-7-14(17)16-11/h1-9H,10H2,(H,18,19)
• InChIKey: MXOJCPZFTBRKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07685906
• PubChem SID: 164306674
• PubChem CID: 7063875

CALCULATED PROPERTIES

• Acid pKa: 3.7030003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29021764
• LogD (pH = 7.4): -1.0289421
• Log P: 0.4273384
• Molar Refractivity: 73.7462 cm^3
• Polarizability: 27.729242 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%