6-ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 18870
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(=O)[nH]c(c(c1)C)CC)C(=O)O
• Canonical SMILES: CCc1[nH]c(=O)c(cc1C)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-3-7-5(2)4-6(9(12)13)8(11)10-7/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: KELKJKSNDLVFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-Ethyl-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 6-Ethyl-5-methyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445749
• PubChem SID: 160982177
• PubChem CID: 18524021

CALCULATED PROPERTIES

• Acid pKa: 4.1895714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7564992
• LogD (pH = 7.4): -2.468482
• Log P: 0.57206136
• Molar Refractivity: 48.7447 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%