1-(3-methylpyridin-2-yl)propan-2-one

• ChemBase ID: 143892
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: Cc1cccnc1CC(=O)C
• Canonical SMILES: CC(=O)Cc1ncccc1C
• InChI: InChI=1S/C9H11NO/c1-7-4-3-5-10-9(7)6-8(2)11/h3-5H,6H2,1-2H3
• InChIKey: GBHJULOPIKRXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)propan-2-one
• Synonyms: 1-(3-Methylpyridin-2-yl)acetone; 1-(3-methylpyridin-2-yl)acetone

Database IDs

• CAS Number: 39050-03-8
• MDL Number: MFCD08572170
• PubChem SID: 162238109
• PubChem CID: 16640571

CALCULATED PROPERTIES

• Acid pKa: 13.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5297691
• LogD (pH = 7.4): 1.6209123
• Log P: 1.622219
• Molar Refractivity: 43.429 cm^3
• Polarizability: 16.787413 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11NO

DETAILS

Sigma Aldrich - CBR00268

Other Notes
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Legal Information
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