1-(3-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)ethan-1-one

• ChemBase ID: 258018
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1c2n(cc1COc1cc(C(=O)C)ccc1)cccc2
• Canonical SMILES: CC(=O)c1cccc(c1)OCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H14N2O2/c1-12(19)13-5-4-6-15(9-13)20-11-14-10-18-8-3-2-7-16(18)17-14/h2-10H,11H2,1H3
• InChIKey: MJILCFINBDVABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{imidazo[1,2-a]pyridin-2-ylmethoxy}phenyl)ethanone
• Synonyms: 1-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]ethanone

Database IDs

• MDL Number: MFCD09950891
• PubChem SID: 164313928
• PubChem CID: 24711055

CALCULATED PROPERTIES

• Acid pKa: 15.950906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5856444
• LogD (pH = 7.4): 1.9575734
• Log P: 1.9654707
• Molar Refractivity: 76.8928 cm^3
• Polarizability: 29.126154 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%