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

• ChemBase ID: 309946
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(cc(c(=O)cc1C)O)C
• Canonical SMILES: Cn1cc(O)c(=O)cc1C
• InChI: InChI=1S/C7H9NO2/c1-5-3-6(9)7(10)4-8(5)2/h3-4,10H,1-2H3
• InChIKey: BHUURRZNXRDROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-hydroxy-1,2-dimethylpyridin-4-one
• Synonyms: 5-hydroxy-1,2-dimethyl-4(1H)-pyridinone

Database IDs

• CAS Number: 60403-96-5
• MDL Number: MFCD20535506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6120478
• LogD (pH = 7.4): 0.6120352
• Log P: 0.612048
• Molar Refractivity: 40.6976 cm^3
• Polarizability: 14.256086 Å^3
• Polar Surface Area: 40.54 Å^2