5-acetyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 41070
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c([nH]c(=O)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(=O)[nH]c1C
• InChI: InChI=1S/C8H9NO2/c1-5-7(6(2)10)3-4-8(11)9-5/h3-4H,1-2H3,(H,9,11)
• InChIKey: JTLWXFRVOPSNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-6-methyl-1H-pyridin-2-one
• Synonyms: 5-Acetyl-6-methyl-2(1H)-pyridinone

Database IDs

• CAS Number: 5220-65-5
• MDL Number: MFCD01814812
• PubChem SID: 162045833
• PubChem CID: 4421736

CALCULATED PROPERTIES

• Acid pKa: 10.989017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.016387243
• LogD (pH = 7.4): -0.016485106
• Log P: -0.016385995
• Molar Refractivity: 43.4147 cm^3
• Polarizability: 15.547897 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%