1-methylpyridin-1-ium-2-carboxylate

• ChemBase ID: 170001
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cccc([n+]1C)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cccc[n+]1C
• InChI: InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
• InChIKey: BRTLKRNVNFIOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyridin-1-ium-2-carboxylate
• IUPAC Traditional name: 1-methylpyridin-1-ium-2-carboxylate
• Synonyms: 2-Carboxy-1-methylpyridinium Inner Salt; 2-Pyridinecarboxylic Acid N-Methylbetaine; 2-Pyridinecarboxylic Acid Methoinner Salt; Homarine

Database IDs

• CAS Number: 445-30-7
• PubChem SID: 164225911
• PubChem CID: 3620

CALCULATED PROPERTIES

• Acid pKa: 2.034065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.8395753
• LogD (pH = 7.4): -3.8396773
• Log P: -3.610211
• Molar Refractivity: 48.0273 cm^3
• Polarizability: 13.706299 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H458500

Quaternary ammonium base occurring in tissues of marine animals.

REFERENCES

• Stein, W., et al.: J. Biol. Chem., 211, 915 (1954)
• Bystedt, J., et al.: J. Sci. Food Agric., 10, 301 (1954)