3-hydroxy-1-(2H3)methylpyridin-1-ium iodide

• ChemBase ID: 170868
• Molecular Formular: C6H8INO
• Molecular Mass: 237.03829
• Monoisotopic Mass: 236.96506188
• SMILES: c1c[n+](cc(c1)O)C.[I-]
• Canonical SMILES: C[n+]1cccc(c1)O.[I-]
• InChI: InChI=1S/C6H7NO.HI/c1-7-4-2-3-6(8)5-7;/h2-5H,1H3;1H
• InChIKey: PTNGQQDWNQHRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(^2H₃)methylpyridin-1-ium iodide
• IUPAC Traditional name: 3-hydroxy-1-(^2H₃)methylpyridin-1-ium iodide
• Synonyms: 1-Methyl-3-hydroxypyridinium Iodide; 3-Hydroxypyridinium Methiodide; 3-Hydroxy-1-methylpyridinium-d3 Iodide

Database IDs

• PubChem SID: 164226778
• PubChem CID: 71749167

CALCULATED PROPERTIES

• Acid pKa: 7.5001493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.495582
• LogD (pH = 7.4): -3.737478
• Log P: -3.4913602
• Molar Refractivity: 32.0374 cm^3
• Polarizability: 12.110103 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948007

Labelled 3-Hydroxy-1-methylpyridinium Iodide, a hydroxypyridine derivative showed protective effects of human erythrocytes against hemolysis from mechanical trauma. 3-Hydroxy-1-methylpyridinium Iodide is an antioxidant that showed inhibitory activity towa

REFERENCES

• Obukhova, L.K. et al.: Izvest. Akad. USSR Ser. Biol., 4, 548 (1979)
• Shabarchin, E.I. et al.: Issled. Sint. Prir. Antioksid. in Vitro in Vivo, 68 (1979)