| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 100mg | |||
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| Targets |
Etoricoxib D4 targets cyclooxygenase-2 (COX-2), the inducible enzyme responsible for the production of pro-inflammatory prostaglandins. The unlabeled compound etoricoxib is a selective and orally active COX-2 inhibitor with an IC₅₀ of 1.1 μM for COX-2 and 116 μM for COX-1 in human whole blood. This selectivity for COX-2 over COX-1 reduces the risk of gastrointestinal side effects associated with non-selective NSAIDs.
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| ln Vitro |
In vitro, etoricoxib D4 serves as an analytical standard rather than being directly tested for COX-2 inhibition. The unlabeled compound etoricoxib is a selective COX-2 inhibitor with an IC₅₀ of 1.1 μM for COX-2 and 116 μM for COX-1 in human whole blood. The deuterated form maintains identical chemical properties to the parent compound, allowing accurate quantification of etoricoxib in biological samples by LC-MS/MS.
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| ln Vivo |
In vivo, etoricoxib D4 is not administered as a therapeutic agent but is used as an internal standard in pharmacokinetic studies. The unlabeled compound etoricoxib is an approved NSAID with established oral bioavailability and efficacy in treating inflammatory conditions. Etoricoxib D4 allows accurate quantification of etoricoxib concentrations in pharmacokinetic studies, enabling determination of absorption, distribution, metabolism, and elimination parameters.
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| Enzyme Assay |
For non-cell enzyme/receptor binding assays, etoricoxib D4 is used as an internal standard in analytical method development. The compound is characterized by detailed analytical data including NMR, HPLC, and GC. It is used in method validation and quality control applications for etoricoxib production. The deuterated compound co-elutes with unlabeled etoricoxib in chromatographic methods but is distinguished by mass spectrometry due to the mass shift.
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| Cell Assay |
For in vitro cell-based assays, etoricoxib D4 is typically not used for COX-2 activity testing. Instead, it serves as an analytical standard in cell culture studies where etoricoxib concentrations need to be quantified. The deuterated compound is added to cell culture samples as an internal standard before extraction and LC-MS/MS analysis to accurately determine the concentration of unlabeled etoricoxib in the samples.
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| Animal Protocol |
For in vivo animal experiments, etoricoxib D4 is used as an internal standard in pharmacokinetic studies. Animals are administered unlabeled etoricoxib, and blood or tissue samples are collected. Etoricoxib D4 is added to the samples as an internal standard before sample preparation and LC-MS/MS analysis. This allows accurate quantification of etoricoxib concentrations in biological matrices, enabling the determination of pharmacokinetic parameters such as Cmax, Tmax, AUC, and half-life.
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| ADME/Pharmacokinetics |
Etoricoxib D4 has a molecular weight of 362.87 g/mol and molecular formula C₁₈H₁₁D₄ClN₂O₂S. The compound is supplied with high purity (≥98%) and detailed characterization data compliant with regulatory guidelines. It is a stable isotope-labeled compound used for analytical method development, method validation, and quality control applications. The compound should be stored under recommended conditions for long-term stability.
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| Toxicity/Toxicokinetics |
Etoricoxib D4 is a deuterated compound used for research and analytical applications only. It is not intended for human therapeutic use. The toxicity profile is similar to that of unlabeled etoricoxib. Standard safety precautions for handling research chemicals should be followed. The compound is not approved as a therapeutic agent in its labeled form. It is used in controlled laboratory settings for pharmaceutical research and development.
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| Additional Infomation |
Etoricoxib D4 is a stable isotope-labeled internal standard used in the pharmaceutical industry for analytical method development and quality control of etoricoxib, an FDA-approved COX-2 inhibitor for the treatment of osteoarthritis, rheumatoid arthritis, and acute pain. The compound can be used for Abbreviated New Drug Application (ANDA) submissions and during commercial production of etoricoxib. It is not a therapeutic agent itself but a crucial tool for accurate drug quantification in pharmacokinetic studies.
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| Molecular Formula |
C18H11D4N2O2SCL
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|---|---|
| Molecular Weight |
362.866
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| Exact Mass |
362.079
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| CAS # |
1131345-14-6
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| Related CAS # |
Etoricoxib;202409-33-4
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| PubChem CID |
25224662
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
5.256
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
24
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| Complexity |
514
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C1=C(C(=C(C(=C1C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)C)[2H])[2H])S(=O)(=O)C)[2H]
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| InChi Key |
MNJVRJDLRVPLFE-KDWZCNHSSA-N
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| InChi Code |
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/i5D,6D,7D,8D
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| Chemical Name |
5-chloro-2-(6-methylpyridin-3-yl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7558 mL | 13.7790 mL | 27.5581 mL | |
| 5 mM | 0.5512 mL | 2.7558 mL | 5.5116 mL | |
| 10 mM | 0.2756 mL | 1.3779 mL | 2.7558 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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