1-(2-methylpyridin-4-yl)ethan-1-one

• ChemBase ID: 67629
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(cc(ccn1)C(=O)C)C
• Canonical SMILES: Cc1nccc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3
• InChIKey: NIGBUKPEJHINOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)ethanone
• Synonyms: 4-Acetyl-2-methylpyridine

Database IDs

• CAS Number: 2732-28-7
• MDL Number: MFCD07375079
• PubChem SID: 162033364
• PubChem CID: 20705014

CALCULATED PROPERTIES

• Acid pKa: 15.854964
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4364852
• LogD (pH = 7.4): 0.44448802
• Log P: 0.44459108
• Molar Refractivity: 38.8954 cm^3
• Polarizability: 14.928243 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%