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

• ChemBase ID: 88323
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [nH]1c(=O)ccc(c1)C
• Canonical SMILES: Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
• InChIKey: SOHMZGMHXUQHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-methyl-1H-pyridin-2-one
• Synonyms: 1,2-Dihydro-5-methyl-2-oxopyridine; 5-Methylpyridin-2(1H)-one; 5-Methylpyridin-2-ol

Database IDs

• CAS Number: 1003-68-5; 91914-06-6
• MDL Number: MFCD03092888; MFCD00955788
• PubChem SID: 162075296
• PubChem CID: 70482

CALCULATED PROPERTIES

• Acid pKa: 11.650508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2602229
• LogD (pH = 7.4): 0.26020157
• Log P: 0.26022318
• Molar Refractivity: 32.3273 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%