5-chloro-3-[4-(2H3)methanesulfonylphenyl]-2-(6-methylpyridin-3-yl)pyridine

• ChemBase ID: 168820
• Molecular Formular: C18H15ClN2O2S
• Molecular Mass: 358.8419
• Monoisotopic Mass: 358.05427641
• SMILES: c1cc(ccc1c1c(ncc(c1)Cl)c1ccc(nc1)C)S(=O)(=O)C
• Canonical SMILES: Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C
• InChI: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
• InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[4-(^2H₃)methanesulfonylphenyl]-2-(6-methylpyridin-3-yl)pyridine
• IUPAC Traditional name: 5-chloro-3-[4-(^2H₃)methanesulfonylphenyl]-2-(6-methylpyridin-3-yl)pyridine
• Synonyms: 5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine-d3; Algix-d3; Arcoxia-d3; Etobrix-d3; Etocox-d3; Etoxib-d3; Etropain-d3; Kingcox-d3; MK 0663-d3; MK 663-d3; Tauxib-d3; Torcoxia-d3; Etoricoxib-d3

Database IDs

• CAS Number: 850896-71-8
• PubChem SID: 162262952
• PubChem CID: 11772850

CALCULATED PROPERTIES

• Acid pKa: 19.693102
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6881886
• LogD (pH = 7.4): 2.7924058
• Log P: 2.7939253
• Molar Refractivity: 95.0445 cm^3
• Polarizability: 40.068134 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 135-137°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E934102

A specific inhibitor of COX-2 .

REFERENCES

• McGeer, P.L., et al.: Exp. Gerontol., 37, 925 (2002)
• Chenevard, R., et al.: Circulation, 107, 405 (2003)