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

• ChemBase ID: 88528
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(c(ccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1ncccc1C
• InChI: InChI=1S/C8H9NO/c1-6-4-3-5-9-8(6)7(2)10/h3-5H,1-2H3
• InChIKey: SYISHRLXIIZBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)ethanone
• Synonyms: 1-(3-Methylpyridin-2-yl)ethan-1-one; 2-Acetyl-3-methylpyridine

Database IDs

• CAS Number: 85279-30-7
• PubChem SID: 162075469
• PubChem CID: 13068669

CALCULATED PROPERTIES

• Acid pKa: 15.125024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2100835
• LogD (pH = 7.4): 1.2124622
• Log P: 1.2124926
• Molar Refractivity: 38.9731 cm^3
• Polarizability: 14.933516 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon