3-carboxy-2,4-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 812701
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [n+]1(c(c(c(cc1)C)C(=O)O)C)[O-]
• Canonical SMILES: OC(=O)c1c(C)cc[n+](c1C)[O-]
• InChI: InChI=1S/C8H9NO3/c1-5-3-4-9(12)6(2)7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: HSNYTNNBUQMLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxy-2,4-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3-carboxy-2,4-dimethylpyridin-1-ium-1-olate
• Synonyms: 2,4-DIMETHYLPYRIDINE-3-CARBOXYLIC ACID N-OXIDE

Database IDs

• CAS Number: 372156-99-5

CALCULATED PROPERTIES

• Acid pKa: 2.412039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1111202
• LogD (pH = 7.4): -3.6653829
• Log P: -0.31449288
• Molar Refractivity: 44.3518 cm^3
• Polarizability: 15.824752 Å^3
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%