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

• ChemBase ID: 41861
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c([nH]ccc1=O)C)O
• Canonical SMILES: O=c1cc[nH]c(c1O)C
• InChI: InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8)
• InChIKey: UVOPIJQQMRLUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 4-pyridinone,3-OH-2-me
• Synonyms: 3-Hydroxy-2-methyl-4(1H)-pyridinone

Database IDs

• CAS Number: 17184-19-9
• MDL Number: MFCD02585559
• PubChem SID: 162046624
• PubChem CID: 323814

CALCULATED PROPERTIES

• Acid pKa: 9.487375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22895136
• LogD (pH = 7.4): 0.22562549
• Log P: 0.22900002
• Molar Refractivity: 35.4029 cm^3
• Polarizability: 12.424553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C; 300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%