5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 60748
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)c1cc(C(=O)O)c(=O)[nH]c1C
• InChI: InChI=1S/C9H9NO4/c1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h3H,1-2H3,(H,10,12)(H,13,14)
• InChIKey: HOSMSJUGKUGGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-Acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 88302-06-1
• MDL Number: MFCD20502604; MFCD06208627
• PubChem SID: 162026489
• PubChem CID: 13232040

CALCULATED PROPERTIES

• Acid pKa: 3.8624258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0710747
• LogD (pH = 7.4): -3.6618536
• Log P: -0.4291429
• Molar Refractivity: 49.489 cm^3
• Polarizability: 18.006243 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false