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

• ChemBase ID: 31628
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-4-11-7(3)5-6(2)8(9(11)12)10(13)14/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: IBBHEXXKVUJJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid; 1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 24667-06-9
• MDL Number: MFCD06447022
• PubChem SID: 160994935
• PubChem CID: 30533041

CALCULATED PROPERTIES

• Acid pKa: 4.2634654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6287925
• LogD (pH = 7.4): -2.3592641
• Log P: 0.630023
• Molar Refractivity: 53.866 cm^3
• Polarizability: 19.693323 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false