![Benzyl trimethyl ammonium tribromide (benzyl trimethyl ammonium tribromide [bromating agent])](/upload/1124/V66158.png)
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| Targets |
Benzyl trimethyl ammonium tribromide does not have a defined pharmacological target as it is a chemical reagent rather than a therapeutic agent. Its primary function is as a brominating and oxidizing agent in organic synthesis, facilitating reactions such as bromination of aromatic compounds, α-bromination of arenes and acetophenones, bromo-addition to alkenes, and oxidation of thioacids, amines, methionine, and diols. It is used in drug discovery and pharmaceutical manufacturing.
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| ln Vitro |
No in vitro pharmacological activity data are available for benzyl trimethyl ammonium tribromide as it is a synthetic reagent rather than a drug candidate. In research settings, its activity is assessed in terms of chemical reactivity and synthetic utility rather than biological activity. The compound is evaluated for its efficiency in bromination reactions, selectivity, yield, and ease of handling compared to other brominating agents.
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| ln Vivo |
No in vivo pharmacological activity data exist for benzyl trimethyl ammonium tribromide as it is not a therapeutic agent. The compound is used exclusively in chemical synthesis and is not administered to animals for pharmacological evaluation. Its applications are limited to organic chemistry laboratories for the synthesis of pharmaceuticals and other organic compounds.
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| Enzyme Assay |
For non-cellular assays, benzyl trimethyl ammonium tribromide is evaluated for its brominating activity using standard organic chemistry protocols. Typical procedures involve dissolving the reagent in an appropriate organic solvent and adding it to the substrate under controlled conditions. Reaction progress is monitored by TLC, HPLC, or NMR. The reagent provides controlled bromide equivalents for selective bromination, cyclization, and oxidation reactions. Purity is determined by iodometric titration.
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| Cell Assay |
Benzyl trimethyl ammonium tribromide is not used in cell-based assays as it is a chemical reagent rather than a biological test compound. The compound is intended for organic synthesis applications in laboratory settings. If handling in a biological laboratory context, appropriate safety precautions should be taken as the compound is a strong brominating agent that can cause irritation. The reagent is supplied as a crystalline powder.
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| Animal Protocol |
Benzyl trimethyl ammonium tribromide is not used in animal studies as it is a chemical reagent for synthesis rather than a pharmaceutical compound. The compound is handled in chemistry laboratories under fume hoods with appropriate personal protective equipment. Storage recommendations: room temperature (below 15°C in a cool, dry place). The reagent should be kept away from moisture and incompatible materials.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable for benzyl trimethyl ammonium tribromide as it is a chemical reagent, not a drug. The compound has a molecular weight of 389.95 and is supplied as a solid crystalline powder. Storage: room temperature in a cool, dry place below 15°C. The compound is stable under recommended storage conditions. Solubility: soluble in common organic solvents. Purity: ≥97.0% by iodometric titration.
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| Toxicity/Toxicokinetics |
Toxicological data for benzyl trimethyl ammonium tribromide indicate that it is a skin, eye, and respiratory irritant. Hazard statements include H302 (harmful if swallowed), H315 (causes skin irritation), H319 (causes serious eye irritation), and H335 (may cause respiratory irritation). Precautionary statements include P261, P301+P312, P302+P352, P304+P340, and P305+P351+P338. The compound is for research use only and should be handled with appropriate protective equipment.
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| Additional Infomation |
Benzyl trimethyl ammonium tribromide (CAS 111865-47-5) is a quaternary ammonium brominating reagent. It is also known as mono(N,N,N-trimethyl-1-phenylmethanaminium) tribromide. The compound is used as an effective halogenating and oxidizing agent for organic synthesis, especially for pharmaceuticals and hormones. It is readily utilized as an alternative electrophilic bromine source with ease of addition and handling, minimizing the risk of forming brominated side products. No clinical or therapeutic applications exist.
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| Molecular Formula |
C10H16BR3N
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| Molecular Weight |
389.95
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| Exact Mass |
386.883
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| CAS # |
111865-47-5
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| PubChem CID |
2756663
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| Appearance |
Yellow to orange solid powder
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| Melting Point |
99-101 °C(lit.)
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| LogP |
0.588
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
14
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| Complexity |
107
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C[N+](C)(C)CC1=CC=CC=C1.Br[Br-]Br
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| InChi Key |
OQESKQAHRXOSMS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H16N.Br3/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-2/h4-8H,9H2,1-3H3;/q+1;-1
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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 | 2.5644 mL | 12.8222 mL | 25.6443 mL | |
| 5 mM | 0.5129 mL | 2.5644 mL | 5.1289 mL | |
| 10 mM | 0.2564 mL | 1.2822 mL | 2.5644 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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