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| Other Sizes |
| Targets |
As a quaternary ammonium salt and phase transfer catalyst, tetrabutylammonium trifluoromethanesulfonate does not have specific biological receptors as its primary targets. The compound's primary function is to facilitate the transfer of ions or molecules between different phases in chemical reactions. Its mechanism of action in catalysis involves ion pairing and solubilization of reactants in organic solvents. The compound's trifluoromethanesulfonate (triflate) anion is a weakly coordinating counterion, which enhances the reactivity of the tetrabutylammonium cation as a phase transfer catalyst. Its primary applications are in organic synthesis and catalysis rather than as a therapeutic agent.
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| ln Vitro |
Tetrabutylammonium trifluoromethanesulfonate is a biochemical reagent that can be utilized in research pertaining to life sciences as an organic substance or biomaterial.
In vitro, tetrabutylammonium trifluoromethanesulfonate is used as a biochemical reagent and phase transfer catalyst. It serves as a versatile catalyst in various chemical reactions, including condensation of alcohols and carboxylic acids, reactions between aromatic compounds and sulfonyl chlorides, and cracking and isomerization of alkanes. The compound is often employed as a phase transfer catalyst, facilitating the transfer of ions or molecules between different phases in chemical reactions. Cellular assays are not typically performed with this compound as it is primarily used in organic synthesis rather than as a cell-modulating agent. |
| ln Vivo |
In vivo data for tetrabutylammonium trifluoromethanesulfonate is limited, as it is primarily a research reagent and catalyst. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. As a quaternary ammonium salt, it is expected to have limited oral bioavailability. The compound's primary applications are in organic synthesis and catalysis. Specific in vivo data for the parent compound is not available in the public literature. The compound is not a therapeutic candidate.
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| Enzyme Assay |
In vitro assays for tetrabutylammonium trifluoromethanesulfonate typically involve its use as a catalyst or phase transfer agent rather than as a biological assay reagent. A typical application involves using the compound in organic synthesis reactions, such as condensation reactions or phase transfer catalysis. The compound is dissolved in organic solvents such as dichloromethane or acetonitrile. Reaction progress is monitored by TLC, GC, or HPLC. Catalyst activity and selectivity are evaluated by product yield and purity. The compound's phase transfer properties make it valuable for facilitating reactions between water-soluble and organic-soluble reactants.
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| Cell Assay |
Cellular assays for tetrabutylammonium trifluoromethanesulfonate are not standard, as the compound is primarily used as a catalyst in organic synthesis rather than as a cell-modulating agent. The compound's quaternary ammonium structure suggests potential for membrane interactions and cytotoxicity at high concentrations. Any cellular studies would focus on evaluating the compound's cytotoxicity. A typical protocol would involve culturing appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells would be treated with varying concentrations of the compound. Cell viability would be assessed using MTT or similar assays.
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| Animal Protocol |
In vivo animal studies for tetrabutylammonium trifluoromethanesulfonate are not standard, as it is a research reagent and catalyst 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 be limited to toxicological evaluations of the compound as an industrial chemical. The compound's quaternary ammonium structure suggests potential for toxicity. Specific in vivo protocols are not available in the public literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for tetrabutylammonium trifluoromethanesulfonate is limited, as it is primarily a research reagent. The compound has a molecular weight of 391.53 g/mol and a molecular formula of C₁₇H₃₆F₃NO₃S. It is a solid at room temperature with a melting point of 113.0-115.0°C. It is stored at room temperature under inert gas, protected from moisture. As a quaternary ammonium salt, it is expected to have limited oral bioavailability and to be excreted primarily unchanged. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
Tetrabutylammonium trifluoromethanesulfonate 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 under inert gas, protected from moisture. 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 |
Tetrabutylammonium trifluoromethanesulfonate (CAS 35895-70-6) is a biochemical reagent with the molecular formula C₁₇H₃₆F₃NO₃S. It is a quaternary ammonium salt used as a phase transfer catalyst and versatile catalyst in organic synthesis. 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 |
C17H36F3NO3S
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|---|---|
| Molecular Weight |
391.53
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| Exact Mass |
391.236
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| CAS # |
35895-70-6
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| PubChem CID |
2733306
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| Appearance |
White to off-white solid powder
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| Melting Point |
112-113 °C(lit.)
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| LogP |
6.135
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
25
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| Complexity |
261
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C(F)(F)F)(=O)(=O)[O-].[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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| InChi Key |
YNJQKNVVBBIPBA-UHFFFAOYSA-M
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| InChi Code |
InChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;/p-1
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| Chemical Name |
tetrabutylazanium;trifluoromethanesulfonate
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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 Note: Please store this product in a sealed and protected environment, 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)
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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 | 2.5541 mL | 12.7704 mL | 25.5408 mL | |
| 5 mM | 0.5108 mL | 2.5541 mL | 5.1082 mL | |
| 10 mM | 0.2554 mL | 1.2770 mL | 2.5541 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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