| Size | Price | Stock | Qty |
|---|---|---|---|
| 25g |
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| Other Sizes |
| Targets |
Potassium (bromomethyl)trifluoroborate does not have a defined primary pharmacological target as it is primarily a chemical reagent and synthetic intermediate. In medicinal chemistry, the compound serves as a versatile building block for introducing bromomethyl groups into drug candidates through cross-coupling reactions. The trifluoroborate functionality is a stable and widely used precursor for Suzuki-Miyaura couplings, enabling the construction of carbon-carbon bonds under mild conditions. The bromomethyl group provides a handle for further functionalization through nucleophilic substitution reactions. The compound's utility in synthesizing functionalized ethyltrifluoroborates and other complex molecules makes it valuable in drug discovery and materials science.
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| ln Vitro |
In vitro activity of Potassium (bromomethyl)trifluoroborate as a standalone compound is not typically evaluated, as its primary role is as a synthetic intermediate. The compound's biological activity would be assessed through the final molecules synthesized from this building block. In biochemical research, the compound may be used as a reagent for modifying biomolecules or as a reference compound. Its utility in Suzuki-Miyaura cross-coupling reactions suggests that it enables the synthesis of diverse compound libraries for drug discovery. The compound may also be used in the synthesis of radiolabeled compounds for imaging applications.
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| ln Vivo |
In vivo activity data for Potassium (bromomethyl)trifluoroborate are not available, as the compound is not intended for direct administration as a therapeutic agent. It is classified as a biochemical reagent and organic synthesis intermediate. Any in vivo effects would be associated with the final products synthesized from this intermediate rather than the compound itself. The compound's role in drug discovery is to enable the synthesis of complex molecular scaffolds that can be evaluated in animal models. Researchers handling this compound should follow appropriate safety protocols for chemical handling in laboratory settings.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for Potassium (bromomethyl)trifluoroborate are not standard, as the compound is a chemical reagent rather than a drug candidate. If evaluated, the compound might be used in assays to study the effects of bromomethyl-containing compounds on biological targets. However, such studies are more commonly performed on the final compounds derived from this building block rather than on the intermediate itself. The compound may serve as a reference or control in certain biochemical experiments, or as a reagent for synthesizing probes for binding studies.
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| Cell Assay |
Cell-based in vitro experiments using Potassium (bromomethyl)trifluoroborate are not typically performed, as the compound is a research chemical and synthetic intermediate. When used in cell biology research, the compound might be incorporated into larger molecules that are then tested on cultured cell lines. Standard cell culture protocols would involve seeding cells in appropriate media at 37°C in a 5% CO₂ atmosphere, treating with test compounds at various concentrations, and assessing cell viability, proliferation, or other endpoints using standard assays. The compound's solvent compatibility and potential cytotoxicity should be considered.
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| Animal Protocol |
In vivo animal studies are not conducted with Potassium (bromomethyl)trifluoroborate itself, as it is a chemical reagent rather than a therapeutic agent. The compound is utilized in the synthesis of drug candidates that may subsequently be evaluated in animal models. Typical in vivo protocols for drug candidates synthesized using this building block would involve administration via oral gavage, intravenous injection, or intraperitoneal injection to rodents at various dose levels. Pharmacodynamic endpoints, pharmacokinetic sampling, and toxicological assessments would be performed according to the specific research objectives. All animal studies must be conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Potassium (bromomethyl)trifluoroborate have not been characterized, as the compound is a chemical reagent for research use. As an organotrifluoroborate salt with molecular weight 200.84 g/mol, the compound is expected to be water-soluble due to the potassium salt functionality. The trifluoroborate group is stable under physiological conditions but can participate in transmetalation reactions with palladium catalysts. The bromomethyl group may be susceptible to nucleophilic displacement. However, these properties are not studied for the compound itself, as it is not developed as a pharmaceutical. For drug discovery applications, the properties of the final compounds would be characterized rather than the intermediate.
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| Toxicity/Toxicokinetics |
Toxicological data for Potassium (bromomethyl)trifluoroborate indicate that the compound is classified as Acute Toxicity Category 4 and Serious Eye Damage/Eye Irritation Category 2. Standard safety precautions should be followed, including the use of appropriate personal protective equipment such as gloves, goggles, and lab coats. The compound may cause irritation to skin, eyes, and respiratory tract upon exposure. Inhalation of dust should be avoided, and adequate ventilation should be ensured. In case of contact, affected areas should be rinsed with plenty of water. The compound should be stored in a refrigerator at low temperature, away from strong oxidizing agents. Comprehensive toxicological studies have not been reported beyond these hazard classifications.
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| Additional Infomation |
Potassium (bromomethyl)trifluoroborate is a chemical research tool and synthetic intermediate rather than an approved pharmaceutical drug. Its primary applications are in organic synthesis and drug discovery, where it serves as a key precursor for Suzuki-Miyaura cross-coupling reagents. The compound is involved in the synthesis of functionalized ethyltrifluoroborates and SN2 reactions. Organotrifluoroborates are valuable in medicinal chemistry for constructing carbon-carbon bonds under mild conditions, enabling the synthesis of diverse compound libraries. No clinical trials or regulatory approvals have been documented for this compound as a therapeutic agent. The compound is commercially available as a research-grade chemical with purity >98.0%, supplied for laboratory synthesis and biomedical research.
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| Molecular Formula |
CH2BBRF3K
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|---|---|
| Molecular Weight |
200.84
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| Exact Mass |
199.902
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| CAS # |
888711-44-2
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| PubChem CID |
23690312
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| Appearance |
White to off-white solid powder
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| Melting Point |
220ºC
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| LogP |
2.186
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
7
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| Complexity |
44.7
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC([H])([H])[B-](F)(F)F.[K+]
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| InChi Key |
AZDFPIRYUOCVCJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/CH2BBrF3.K/c3-1-2(4,5)6;/h1H2;/q-1;+1
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| Chemical Name |
potassium;bromomethyl(trifluoro)boranuide
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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 | 4.9791 mL | 24.8954 mL | 49.7909 mL | |
| 5 mM | 0.9958 mL | 4.9791 mL | 9.9582 mL | |
| 10 mM | 0.4979 mL | 2.4895 mL | 4.9791 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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