6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 121986
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(=O)[nH]c(cc1C)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc([nH]c1=O)O
• InChI: InChI=1S/C7H7NO4/c1-3-2-4(9)8-6(10)5(3)7(11)12/h2H,1H3,(H,11,12)(H2,8,9,10)
• InChIKey: ZZNZFBULEPJXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• PubChem SID: 162216339
• PubChem CID: 5384549

CALCULATED PROPERTIES

• Acid pKa: 3.7708206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7470872
• LogD (pH = 7.4): -3.3043358
• Log P: -0.01655217
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 14.911116 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true