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

• ChemBase ID: 164456
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1cc(c(c[n+]1[O-])C)Cl
• Canonical SMILES: [O-][n+]1ccc(c(c1)C)Cl
• InChI: InChI=1S/C6H6ClNO/c1-5-4-8(9)3-2-6(5)7/h2-4H,1H3
• InChIKey: ZVOJIYQUDWBKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 4-chloro-3-methylpyridin-1-ium-1-olate
• Synonyms: 4-Chloro-3-picoline 1-Oxide; 4-Chloro-3-methylpyridine N-oxide; 4-Chloro-3-methylpyridine Oxide; NSC 80298; 4-Chloro-3-methylpyridine 1-Oxide

Database IDs

• CAS Number: 1073-34-3
• PubChem SID: 162258591
• PubChem CID: 255069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6128674
• LogD (pH = 7.4): 0.6128823
• Log P: 0.61288255
• Molar Refractivity: 37.4366 cm^3
• Polarizability: 13.574367 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369510

A nicotinamide analogue as neoplasm inhibitor.

REFERENCES

• Riley, T.N., et al.: J. Pharma. Sci., 62, 983 (1973)