1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 308529
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(=O)cc(ccn1CC)C(=O)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-9-4-3-6(8(11)12)5-7(9)10/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: MZLMUTMYNUZZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-2-oxopyridine-4-carboxylic acid
• Synonyms: 1-ethyl-2-oxo-1,2-dihydro-4-pyridinecarboxylic acid

Database IDs

• CAS Number: 1123169-39-0
• MDL Number: MFCD12198446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7802033
• LogD (pH = 7.4): -3.278771
• Log P: 0.032399792
• Molar Refractivity: 43.6898 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2