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

• ChemBase ID: 118575
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(=O)n(c(cc(c1)O)C)C
• Canonical SMILES: Oc1cc(C)n(c(=O)c1)C
• InChI: InChI=1S/C7H9NO2/c1-5-3-6(9)4-7(10)8(5)2/h3-4,9H,1-2H3
• InChIKey: FZLIGRQKDXWIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-1,6-dimethylpyridin-2-one
• Synonyms: 4-Hydroxy-1,6-dimethyl-1H-pyridin-2-one

Database IDs

• CAS Number: 6052-75-1
• MDL Number: MFCD00204498
• PubChem SID: 162102541
• PubChem CID: 54676118

CALCULATED PROPERTIES

• Acid pKa: 9.3379345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04353406
• LogD (pH = 7.4): 0.03861713
• Log P: 0.04359711
• Molar Refractivity: 40.6534 cm^3
• Polarizability: 14.256086 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.462

Product Information

• Purity: 95+%