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

• ChemBase ID: 308466
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C9H11NO3/c1-5-4-7(9(12)13)8(11)10(3)6(5)2/h4H,1-3H3,(H,12,13)
• InChIKey: DWIQEQKBANFFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1082766-19-5
• MDL Number: MFCD11505293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0563483
• LogD (pH = 7.4): -2.768025
• Log P: 0.27321503
• Molar Refractivity: 49.1174 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 57.61 Å^2