Etoricoxib

Base Information

• Chemical Name: Etoricoxib
• CAS No.: 202409-33-4
• Molecular Formula: C18H15ClN2O2S
• Molecular Weight: 358.848
• Hs Code.: 2933399090
• European Community (EC) Number: 682-421-5
• UNII: WRX4NFY03R
• DSSTox Substance ID: DTXSID3046457
• Nikkaji Number: J1.126.176K
• Wikipedia: Etoricoxib
• Wikidata: Q631202
• NCI Thesaurus Code: C52188
• Pharos Ligand ID: TA1UDKMSS5Y2
• Metabolomics Workbench ID: 43612
• ChEMBL ID: CHEMBL416146
• Mol file: 202409-33-4.mol

Synonyms:Arcoxia;etoricoxib;L 791456;L-791456;L791456;MK 0663;MK-0663;MK0663

Chemical Property of Etoricoxib

Chemical Property:

• Appearance/Colour: off-white powder
• Vapor Pressure: 5.17E-10mmHg at 25°C
• Melting Point: 134-135 °C
• Refractive Index: 1.6
• Boiling Point: 510 °C at 760 mmHg
• PKA: 4.5(at 25℃)
• Flash Point: 262.2 °C
• PSA: 68.30000
• Density: 1.298 g/cm³
• LogP: 5.25670
• Storage Temp.: -20°C Freezer
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 358.0542766
• Heavy Atom Count: 24
• Complexity: 514

Purity/Quality:

99%min ^*data from raw suppliers

Etoricoxib ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 22-24
• Safety Statements: 36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
• Recent ClinicalTrials: Fixed-dose Combination of Etoricoxib + Cyclobenzaprine for Pain Relief After Third Molar Extraction in Brazil
• Recent EU Clinical Trials: Comparison of the preventive painkiller effect of etoricoxib and celecoxib after M3M surgery: A randomized, double-masked clinical trial
• General Description: Etoricoxib is a selective COX-2 inhibitor with favorable metabolic properties, as it undergoes biotransformation via multiple enzymes, minimizing interindividual pharmacokinetic variability and reducing the risk of drug-drug interactions, particularly with CYP3A-metabolized compounds. Its metabolites lack significant COX-1 or COX-2 inhibitory activity, preserving the drug’s selectivity and safety profile. These characteristics support its use as a well-tolerated anti-inflammatory agent with low metabolic liabilities.

Technology Process of Etoricoxib

There total 62 articles about Etoricoxib which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.5%

etoricoxib hydrochloride (202409-40-3) → etoricoxib (202409-33-4)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 10 - 20 ℃; for 0.5h; Reagent/catalyst; Large scale;

Reference yield: 95.0%

4-(5-chloro-6'-methyl-[2,3'-bipyridin]-3-yl)benzenesulfinic acid + methyl iodide (74-88-4) → etoricoxib (202409-33-4)

Guidance literature:

4-(5-chloro-6'-methyl-[2,3'-bipyridin]-3-yl)benzenesulfinic acid; With tetra-(n-butyl)ammonium iodide; In tetrahydrofuran; at 65 ℃; for 0.333333h;

methyl iodide; In tetrahydrofuran; at 65 ℃; for 2h; Cooling with liquid nitrogen;

DOI:10.1021/acs.orglett.6b02723

Reference yield: 94.0%

5-chloro-3-(4-methylsulphonyl)phenyl-2-(2-methyl-5-pyridinyl)pyridine (292067-97-1) → etoricoxib (202409-33-4)

Guidance literature:

With sodium molybdate; sulfuric acid; dihydrogen peroxide; In methanol; at 55 ℃; for 0.25h;

upstream raw materials:

2,5-dichloro-3-[4-(methylsulfonyl)phenyl]pyridine

1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone

2,3-dichloroacrolein

2-methyl-5-formylpyridine

Downstream raw materials:

Etoricoxib-1'-N-Oxide

6'-Carboxyetoricoxib

6'-Hydroxymethyletoricoxib

Refernces

In vitro metabolism considerations, including activity testing of metabolites, in the discovery and selection of the COX-2 inhibitor etoricoxib (MK-0663)

10.1016/S0960-894X(01)00135-4

The research discusses the in vitro metabolism considerations and activity testing of metabolites in the discovery and selection of the COX-2 inhibitor etoricoxib (MK-0663). The purpose of the study was to identify and evaluate the metabolites of etoricoxib and their effects on COX-1 and COX-2 activities, ensuring that etoricoxib would not exhibit major metabolic liabilities in humans. The conclusions drawn from the in vitro studies indicated that etoricoxib does not show significant metabolic liabilities, with multiple enzymes involved in its biotransformations, reducing the likelihood of interindividual differences in pharmacokinetics. It is also unlikely to cause drug-drug interactions with compounds metabolized by the important CYP3A enzyme, and its metabolites are not potent COX-1 or COX-2 inhibitors, thus not modifying the selectivity profile of etoricoxib.

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