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

• ChemBase ID: 247775
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)O
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-6-3-5(8(11)12)4-7(10)9-6/h3-4H,2H2,1H3,(H,9,10)(H,11,12)
• InChIKey: QTGMQKBCDNYHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54881-17-3
• MDL Number: MFCD11226364
• PubChem SID: 164303685
• PubChem CID: 113444

CALCULATED PROPERTIES

• Acid pKa: 3.6846201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6371541
• LogD (pH = 7.4): -3.1351235
• Log P: 0.17651087
• Molar Refractivity: 44.3876 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%