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| Targets |
4'-(Methylsulfonyl)acetophenone has been used in the synthesis of compounds that exhibit cyclooxygenase (COX-1 and COX-2) inhibitory activities. The compound interacts with various enzymes, proteins, and other biomolecules. As a scaffold for molecular linking and modification, it provides a structural basis for the design and screening of novel drug candidates. The compound's methylsulfonyl group may contribute to its biological activity. It is an impurity of etoricoxib, a COX-2 selective inhibitor.
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| ln Vitro |
Etoricoxib's impurities
In vitro, 4'-(methylsulfonyl)acetophenone is used as a fragment molecule for drug discovery. It has been used in the synthesis of compounds that exhibit COX-1 and COX-2 inhibitory activities. The compound serves as a biochemical reagent in life science research. It plays a role in biochemical reactions and interacts with various enzymes and proteins. Cellular assays typically evaluate the COX inhibitory activity of compounds synthesized using this scaffold. The compound's role as an etoricoxib impurity makes it relevant for pharmaceutical quality control. |
| ln Vivo |
In vivo data for 4'-(methylsulfonyl)acetophenone is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary applications. However, COX inhibitors synthesized using this building block have been investigated for their therapeutic potential. The compound's role as an etoricoxib impurity is relevant for pharmaceutical quality control. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme assays for 4'-(methylsulfonyl)acetophenone typically evaluate COX-1 and COX-2 inhibitory activity of compounds synthesized using this scaffold. A standard assay protocol involves incubating the compound or its derivatives with purified COX-1 or COX-2 enzymes in appropriate buffer systems containing arachidonic acid as substrate. The compound is dissolved in DMSO and diluted to working concentrations. Enzyme activity is measured by quantifying prostaglandin production using ELISA or radioimmunoassay. IC₅₀ values are calculated from dose-response curves. Selectivity for COX-1 vs. COX-2 is determined.
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| Cell Assay |
Cellular assays for 4'-(methylsulfonyl)acetophenone derivatives typically evaluate COX inhibitory activity in cell-based systems. A standard protocol involves culturing appropriate cell lines (e.g., macrophages or COX-expressing cells) in growth medium at 37°C with 5% CO₂. Cells are treated with varying concentrations of the compound or its derivatives. COX activity is stimulated using lipopolysaccharide or other inducers. Prostaglandin E2 or other COX products are measured in cell culture media by ELISA. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 4'-(methylsulfonyl)acetophenone are not standard, as it is a research reagent rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final COX inhibitors synthesized using this building block. The compound's role as an etoricoxib impurity is relevant for pharmaceutical quality control. Specific in vivo protocols are not available in the public literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4'-(methylsulfonyl)acetophenone is limited, as it is primarily a research reagent. The compound has a molecular weight of approximately 198.24 g/mol. It is stored as a solid at room temperature. As an acetophenone derivative with a methylsulfonyl group, the compound may undergo metabolic reduction of the ketone and oxidation of the sulfur moiety. The compound's role as an etoricoxib impurity is relevant for pharmaceutical quality control. Specific ADME data is not available in the public literature.
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| Toxicity/Toxicokinetics |
Toxicological data for 4'-(methylsulfonyl)acetophenone is limited, as it is primarily a research reagent. The compound is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
4'-(Methylsulfonyl)acetophenone (CAS 10297-73-1) is a biochemical reagent used as a scaffold for drug discovery. It has been used in the synthesis of COX-1 and COX-2 inhibitors. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis.
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| Molecular Formula |
C9H10O3S
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|---|---|
| Molecular Weight |
198.24
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| Exact Mass |
198.035
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| CAS # |
10297-73-1
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| PubChem CID |
82529
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
385.4±34.0 °C at 760 mmHg
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| Melting Point |
126-129 °C(lit.)
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| Flash Point |
242.0±18.3 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.521
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| LogP |
0.4
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
13
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| Complexity |
279
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(=O)C1=CC=C(C=C1)S(=O)(=O)C
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| InChi Key |
KAVZYDHKJNABPC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
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| Chemical Name |
1-(4-methylsulfonylphenyl)ethanone
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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 | 5.0444 mL | 25.2220 mL | 50.4439 mL | |
| 5 mM | 1.0089 mL | 5.0444 mL | 10.0888 mL | |
| 10 mM | 0.5044 mL | 2.5222 mL | 5.0444 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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