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

• ChemBase ID: 294142
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: Cc1cc(=O)cc(O)[nH]1
• Canonical SMILES: Cc1[nH]c(O)cc(=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: 2-hydroxy-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-hydroxy-6-methyl-1H-pyridin-4-one
• Synonyms: 6-Methylpyridine-2,4-diol

Database IDs

• CAS Number: 70254-45-4
• MDL Number: MFCD01860849
• PubChem SID: 180679673
• PubChem CID: 54691419

CALCULATED PROPERTIES

• Acid pKa: 8.444301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6113126
• LogD (pH = 7.4): 0.57427263
• Log P: 0.6118059
• Molar Refractivity: 44.714 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+%