5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 30178
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C8H8ClNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h1-2H3,(H,10,11)(H,12,13)
• InChIKey: ILAMGKVVUJDDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid; 5-chloro-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 309275-47-6
• MDL Number: MFCD01820878
• PubChem SID: 160993485
• PubChem CID: 25766787

CALCULATED PROPERTIES

• Acid pKa: 3.7656367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1772594
• LogD (pH = 7.4): -2.720064
• Log P: 0.5581354
• Molar Refractivity: 48.9369 cm^3
• Polarizability: 17.958908 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false