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

• ChemBase ID: 308330
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C9H11NO3/c1-4-5(2)7(9(12)13)8(11)10-6(4)3/h1-3H3,(H,10,11)(H,12,13)
• InChIKey: COJZFUMHUMQNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98996-38-4
• MDL Number: MFCD06208453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0458168
• LogD (pH = 7.4): -2.7548401
• Log P: 0.29290023
• Molar Refractivity: 48.5027 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 66.4 Å^2