| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
There is no specific biological target. The compound acts as a chemical alkylator, transferring its ethyl group to nucleophilic sites on DNA, proteins, or small molecules. It targets nucleophilic atoms such as nitrogen (in amines, purines), oxygen (in alcohols, carboxylates), and sulfur (in thiols).
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|---|---|
| ln Vitro |
No specific in vitro activity is reported for biological systems. Its chemical activity is measured by its alkylation rate: second-order rate constants for reaction with nucleophiles like thiosulfate or hydroxide ions are on the order of 10-⁴ to 10-3 M-¹s-¹ at 25degC. It is less reactive than methyl tosylate or ethyl iodide.
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| ln Vivo |
No in vivo activity is reported as a therapeutic. It has been used as a mutagen in bacterial assays (Ames test) because ethylation of DNA guanine residues can cause mutations. However, it is not used in animals for pharmacological purposes.
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| Enzyme Assay |
Ames test: Salmonella typhimurium TA100 strain is incubated with Ethyl 4-methylbenzenesulfonate (0.1-10 umol/plate) in the presence of S9 metabolic activation mixture for 20-30 minutes at 37degC, then plated on minimal agar. After 48 hours, histidine revertant colonies are counted. It induces a dose-dependent increase in revertants, confirming mutagenicity.
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| Cell Assay |
Not applicable for biological activity, but in cell-based genotoxicity assays (e.g., comet assay), cells (e.g., CHO or HepG2) are treated with Ethyl 4-methylbenzenesulfonate (0.1-10 mM) for 1-4 hours. DNA damage is assessed by alkaline comet electrophoresis showing increased tail moment.
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| Animal Protocol |
No standard in vivo animal protocol for therapeutic use. For toxicology studies, rodents are dosed orally or intraperitoneally (e.g., 10-200 mg/kg) and observed for 14 days. Histopathology and bone marrow micronucleus tests are performed to assess genotoxicity.
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| ADME/Pharmacokinetics |
PK: Ethyl tosylate is lipophilic (logP ~2) and is well absorbed orally. It is rapidly hydrolyzed by esterases in the liver and plasma to ethanol and p-toluenesulfonic acid, which is excreted in urine. The half-life is short (minutes). Formulation in corn oil or DMSO.
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| Toxicity/Toxicokinetics |
Toxicity: Ethyl tosylate is an alkylating agent and is mutagenic, carcinogenic, and teratogenic. It is a suspected human carcinogen. It is also a severe skin and eye irritant. Avoid inhalation and skin contact. Use only in a fume hood with full PPE. Not for human consumption.
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| Additional Infomation |
Ethyl 4-methylbenzenesulfonate is a classic reagent in organic chemistry for the ethylation of amines, alcohols, and thiols. It is also used as a co-reactant in the synthesis of sulfonium and quaternary ammonium salts. Due to its toxicity, it must be handled with extreme care. This product is for research use only.
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| Molecular Formula |
C9H12O3S
|
|---|---|
| Molecular Weight |
200.25
|
| Exact Mass |
200.05
|
| CAS # |
80-40-0
|
| PubChem CID |
6638
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| Appearance |
MONOCLINIC CRYSTALS
MONOCLINIC PRISMS FROM ACETIC ACID, ETHYL ACETATE |
| Density |
1.2±0.1 g/cm3
|
| Boiling Point |
306.2±11.0 °C at 760 mmHg
|
| Melting Point |
33 °C
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| Flash Point |
157.8±0.0 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.513
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| LogP |
1.83
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| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
|
| Heavy Atom Count |
13
|
| Complexity |
232
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=S(C1C=CC(C)=CC=1)(OCC)=O
|
| InChi Key |
VRZVPALEJCLXPR-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
|
| Chemical Name |
ethyl 4-methylbenzenesulfonate
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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 | 4.9938 mL | 24.9688 mL | 49.9376 mL | |
| 5 mM | 0.9988 mL | 4.9938 mL | 9.9875 mL | |
| 10 mM | 0.4994 mL | 2.4969 mL | 4.9938 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.
Products are for research use only; We do not sell to patients
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