2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate

• ChemBase ID: 170886
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1c[n+](c(c(c1O)C)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1[n+]([O-])ccc(c1C)O
• InChI: InChI=1S/C7H7NO4/c1-4-5(9)2-3-8(12)6(4)7(10)11/h2-3,9H,1H3,(H,10,11)
• InChIKey: GGHDVZGTJBBPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2-carboxy-4-hydroxy-3-methylpyridin-1-ium-1-olate
• Synonyms: 4-Hydroxy-3-methyl-2-pyridinecarboxylic Acid 1-Oxide; 4-Hydroxy-3-methyl-2-picolinic Acid 1-Oxide

Database IDs

• PubChem SID: 164226796
• PubChem CID: 71749180

CALCULATED PROPERTIES

• Acid pKa: -3.8886101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7296212
• LogD (pH = 7.4): -3.7891722
• Log P: -3.0911264
• Molar Refractivity: 41.7149 cm^3
• Polarizability: 14.767334 Å^3
• Polar Surface Area: 82.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid