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

• ChemBase ID: 19030
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C8H9NO3/c1-5-3-4-6(8(11)12)7(10)9(5)2/h3-4H,1-2H3,(H,11,12)
• InChIKey: VNVVNIRZCHXSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889939-62-2
• MDL Number: MFCD08361851
• PubChem SID: 160982337
• PubChem CID: 14998715

CALCULATED PROPERTIES

• Acid pKa: 4.090159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3932841
• LogD (pH = 7.4): -3.0752454
• Log P: 0.029853765
• Molar Refractivity: 44.8354 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.371
• Hydrophobicity(logP): 0.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%