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Etoricoxib impurity 17

Etocoxib impurity 17 is an etoricoxib impurity.
Etoricoxib impurity 17
Etoricoxib impurity 17 Chemical Structure CAS No.: 307531-95-9
Product category: Drug Intermediate
This product is for research use only, not for human use. We do not sell to patients.
Size Price Stock Qty
50mg
Other Sizes
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Product Description
Etoricoxib impurity 17 is an Etoricoxib impurity.
Etoricoxib impurity 17 (CAS 307531-95-9) is a process-related impurity in the manufacturing of the selective COX-2 inhibitor etoricoxib, a nonsteroidal anti-inflammatory drug (NSAID). Its molecular formula is C15H15NO2S and molecular weight is 273.36. The IUPAC name is 1-(6-methylpyridin-3-yl)-2-(4-(methylsulfinyl)phenyl)ethan-1-one. This impurity is used as a pharmaceutical reference standard for quality control, analytical method development, and regulatory compliance in etoricoxib production. For research use only; not for human therapy.
Biological Activity I Assay Protocols (From Reference)
Targets
Etoricoxib impurity 17 does not have a defined biological target as it is an inactive impurity. The parent drug etoricoxib is a highly selective cyclooxygenase-2 (COX-2) inhibitor with an IC50 of approximately 1 microM for COX-2 and >100 microM for COX-1, giving it a >100-fold selectivity ratio. By inhibiting COX-2, etoricoxib reduces the production of pro-inflammatory prostaglandins, providing analgesic and anti-inflammatory effects. This impurity is not intended for pharmacological studies; it serves only as an analytical standard for quality control.
ln Vitro
Etoricoxib impurity 17 has no reported in vitro biological activity. It is not tested for COX-2 or COX-1 inhibition. Its sole purpose is as a chemical reference material for analytical quality control. The impurity is used to prepare calibration standards for HPLC or LC-MS/MS to quantify its levels in etoricoxib batches, ensuring drug purity and compliance with regulatory standards. No cell-based or functional assays are performed with this compound.
ln Vivo
No in vivo activity data are available for Etoricoxib impurity 17. It is not administered to animals for efficacy studies. The compound is used exclusively as a reference standard in chemical analysis. Its presence in etoricoxib drug substance is controlled at low levels (typically <0.1%) to ensure safety and compliance with ICH guidelines. For research use only.
Enzyme Assay
Not applicable. Etoricoxib impurity 17 is an analytical reference standard, not a drug candidate. For non-cellular characterization, a standard HPLC method is used: dissolve the compound in methanol or acetonitrile to 0.5-1 mg/mL. Inject onto a C18 column (250×4.6 mm, 5 microm). Mobile phase: 0.1% formic acid in water (A) and acetonitrile (B). Gradient: 20% B to 70% B over 25 min. Flow rate: 1.0 mL/min, UV detection at 254 nm. Retention time is approximately 12-15 min. For LC-MS/MS, positive ESI mode, m/z 274 [M+H]+. Purity >95% (HPLC). No enzyme/receptor binding assays.
Cell Assay
Not applicable. Etoricoxib impurity 17 is not used in cell-based biological assays. It is a chemical reference standard for analytical quality control. For cell culture studies, the parent drug etoricoxib would be used, but not this impurity. For research use only.
Animal Protocol
Not applicable. Etoricoxib impurity 17 is not used for in vivo animal studies. It is a reference standard for chemical analysis. No animal dosing or efficacy studies are performed with this compound. For research use only.
ADME/Pharmacokinetics
Not applicable. Etoricoxib impurity 17 is a pharmaceutical impurity, not a drug candidate; its pharmacokinetic properties are not characterized. The parent drug etoricoxib has oral bioavailability of ~100%, Tmax of ~1-2 h, terminal half-life (t½) of ~22 h, and is extensively metabolized by CYP3A4. For storage, powder at -20degC for up to 3 years, protected from light and moisture. Solubility: DMSO, methanol. Appearance: solid. Purity >95% (HPLC).
Toxicity/Toxicokinetics
No toxicity data are available for Etoricoxib impurity 17 as a pure compound. In pharmaceutical manufacturing, the allowable limit of this impurity is controlled based on ICH guidelines (typically ≤0.1% for unspecified impurities). Standard laboratory safety precautions for handling chemical reference standards should be followed: avoid inhalation, ingestion, skin/eye contact; use PPE (gloves, lab coat, safety goggles); work in a fume hood. For research use only-not for human use.
Additional Infomation
CAS: 307531-95-9. Molecular formula: C15H15NO2S, molecular weight: 273.36. IUPAC name: 1-(6-methylpyridin-3-yl)-2-(4-(methylsulfinyl)phenyl)ethan-1-one. Also known as Etoricoxib Impurity 17. Purity: typically >95% by HPLC. Appearance: solid powder. Storage: -20degC. Use: pharmaceutical reference standard, impurity profiling, method validation. Not for human use. For research only.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C15H15NO2S
Molecular Weight
273.36
CAS #
307531-95-9
Appearance
Solid powder
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.
Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
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
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
(e.g. IP/IV/IM/SC)
Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution 50 μL Tween 80 850 μL Saline)
*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 : PEG300Tween 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).
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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)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO 100 μLPEG300 200 μL castor oil 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol 100 μL Cremophor 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH 400 μLPEG300 50 μL Tween 80 450 μL 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).
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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders


Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 3.6582 mL 18.2909 mL 36.5818 mL
5 mM 0.7316 mL 3.6582 mL 7.3164 mL
10 mM 0.3658 mL 1.8291 mL 3.6582 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.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

  • Calculate the Mass of a compound required to prepare a solution of known volume and concentration
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  • Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume
An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
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Definitions of molecular mass, molecular weight, molar mass and molar weight:
  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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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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