4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 269329
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1(=O)[nH]ccc(c1)C
• Canonical SMILES: Cc1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
• InChIKey: YBDRFJXGJQULGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 2(1H)-pyridinone, 4-methyl-
• Synonyms: 4-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00030766
• PubChem SID: 164325239
• PubChem CID: 280741

CALCULATED PROPERTIES

• Acid pKa: 11.681879
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2602229
• LogD (pH = 7.4): 0.26020306
• 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

Physical Property

• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%