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

• ChemBase ID: 164450
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1c[n+](c(c(c1Cl)C)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1[n+]([O-])ccc(c1C)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-4-5(8)2-3-9(12)6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: QCUDSGLWMRRBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162258585
• PubChem CID: 71314773

CALCULATED PROPERTIES

• Acid pKa: -2.9130666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8210979
• LogD (pH = 7.4): -2.8214102
• Log P: -0.8431907
• Molar Refractivity: 44.5388 cm^3
• Polarizability: 16.060757 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO