1-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 67616
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c12ccccn1c(c(n2)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C10H10N2O/c1-7-10(8(2)13)12-6-4-3-5-9(12)11-7/h3-6H,1-2H3
• InChIKey: RMDMJJKMOQLKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-Acetyl-2-methylimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 29096-60-4
• MDL Number: MFCD00665892
• PubChem SID: 162033351
• PubChem CID: 2735255

CALCULATED PROPERTIES

• Acid pKa: 16.734875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28478208
• LogD (pH = 7.4): 0.36739907
• Log P: 0.36856824
• Molar Refractivity: 50.8082 cm^3
• Polarizability: 18.792536 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%