1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 17953
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C9H11NO3/c1-5-4-6(2)10(3)8(11)7(5)9(12)13/h4H,1-3H3,(H,12,13)
• InChIKey: GIKBELMYOXKJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24667-08-1
• MDL Number: MFCD06447021
• PubChem SID: 160981260
• PubChem CID: 6501006

CALCULATED PROPERTIES

• Molar Refractivity: 49.1174 cm^3
• Polarizability: 17.864101 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1789846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0653796
• LogD (pH = 7.4): -2.7744303
• Log P: 0.27321503

PROPERTIES

Physical Property

• Partition Coefficient: 0.704
• Hydrophobicity(logP): 0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%