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

• ChemBase ID: 276296
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(c(nc2n1cccc2)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C9H7ClN2O/c1-6(13)8-9(10)11-7-4-2-3-5-12(7)8/h2-5H,1H3
• InChIKey: CFIMJRPPJPGPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686242
• PubChem SID: 164332206
• PubChem CID: 54594113

CALCULATED PROPERTIES

• Acid pKa: 15.982486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0607963
• LogD (pH = 7.4): 1.0614121
• Log P: 1.06142
• Molar Refractivity: 52.0828 cm^3
• Polarizability: 19.01512 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%