4-hydroxy-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 289550
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: O=c1cc(O)cc(C)[nH]1
• Canonical SMILES: Oc1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9)
• InChIKey: WKGSLYHMRQRARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-1H-pyridin-2-one
• Synonyms: 4-Hydroxy-6-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 3749-51-7
• MDL Number: MFCD01860849
• PubChem SID: 180675081
• PubChem CID: 54691419

CALCULATED PROPERTIES

• Acid pKa: 9.291144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18014911
• LogD (pH = 7.4): -0.18561691
• Log P: -0.18007895
• Molar Refractivity: 35.7567 cm^3
• Polarizability: 12.424553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%