1-(5-methylpyridin-2-yl)ethan-1-one

• ChemBase ID: 308651
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(C(=O)C)ccc(c1)C
• Canonical SMILES: Cc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3
• InChIKey: SBFBKLLKNHMBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methylpyridin-2-yl)ethanone
• Synonyms: 2-ACETYL-5-METHYLPYRIDINE; 1-(5-methyl-2-pyridinyl)ethanone

Database IDs

• CAS Number: 5308-63-4
• MDL Number: MFCD06658292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2104719
• LogD (pH = 7.4): 1.2124671
• Log P: 1.2124926
• Molar Refractivity: 38.9731 cm^3
• Polarizability: 14.932738 Å^3
• Polar Surface Area: 29.96 Å^2
• Acid pKa: 15.161575
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%