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

• ChemBase ID: 11713
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: IBXQMVFDHWEASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24667-09-2
• MDL Number: MFCD00234425; MFCD03701728
• PubChem SID: 160975020
• PubChem CID: 247444

CALCULATED PROPERTIES

• Acid pKa: 4.080507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3828198
• LogD (pH = 7.4): -3.061567
• Log P: 0.04953897
• Molar Refractivity: 44.2207 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%