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

• ChemBase ID: 57221
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1cnc(cc1C)CC(=O)C
• Canonical SMILES: CC(=O)Cc1nccc(c1)C
• InChI: InChI=1S/C9H11NO/c1-7-3-4-10-9(5-7)6-8(2)11/h3-5H,6H2,1-2H3
• InChIKey: NISIAOZUKDDYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)propan-2-one
• Synonyms: 1-(4-Methylpyridin-2-yl)acetone

Database IDs

• CAS Number: 42508-80-5
• MDL Number: MFCD08572171
• PubChem SID: 162061984
• PubChem CID: 14472969

CALCULATED PROPERTIES

• Acid pKa: 13.960263
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4770544
• LogD (pH = 7.4): 1.6200223
• Log P: 1.622219
• Molar Refractivity: 43.429 cm^3
• Polarizability: 16.785675 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false