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| Other Sizes |
| Targets |
3-Bromophenylboronic acid derivatives have been attributed to their ability to inhibit key cellular processes, showing anticancer properties. The compound's ability to target deregulated metabolism in cancer cells makes it a promising candidate for cancer therapy, as evidenced by its cytotoxic action against a murine transplantable lymphoma of thymoma origin. The compound is involved in several biochemical reactions as a reactant in oxidative cross-coupling and gold salt catalyzed homocoupling.
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| ln Vitro |
In vitro, 3-bromophenylboronic acid is primarily used as a chemical reagent and synthetic intermediate. It is used in the synthesis of complex organic molecules, particularly in pharmaceuticals and agrochemicals. The compound is employed in the development of boron-containing biomolecules for biological studies. Its anticancer properties have been attributed to its ability to inhibit key cellular processes.
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| ln Vivo |
In vivo data for 3-bromophenylboronic acid as a therapeutic agent are limited. The compound has shown cytotoxic action against a murine transplantable lymphoma of thymoma origin, suggesting potential for in vivo anticancer activity. However, specific in vivo efficacy and pharmacokinetic data for the parent compound are not well-documented. Its in vivo relevance is primarily indirect, through the biological activities of its derivatives.
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| Enzyme Assay |
For in vitro enzyme/receptor binding studies, 3-bromophenylboronic acid can be evaluated for its interactions with various biological targets. The compound is used in the development of sensors for biomolecules. Standard protocols for boronic acid-based sensor development involve measuring the binding affinity of the compound to diol-containing biomolecules (e.g., saccharides, glycoproteins) using fluorescence or electrochemical detection.
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| Cell Assay |
For in vitro cell-based experiments, 3-bromophenylboronic acid is evaluated for anticancer activity against cancer cell lines. Cells are seeded in 96-well plates and treated with the compound at various concentrations (typically 0.1-100 µM) for 24-72 hours. Cell viability is assessed using MTT or resazurin-based assays. The compound's cytotoxic action against murine transplantable lymphoma cells has been demonstrated.
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| Animal Protocol |
In vivo animal studies using 3-bromophenylboronic acid are limited. For potential anticancer candidates derived from this scaffold, efficacy studies would typically be performed in mouse models of cancer. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with measurement of tumor volume or survival as endpoints. Specific protocols for this compound are not available.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-bromophenylboronic acid are not extensively characterized. The compound has a molecular weight of 200.83 g/mol, which is favorable for oral bioavailability. The bromine atom may influence metabolic stability and lipophilicity. As a boronic acid, it may be subject to metabolic oxidation. Empirical pharmacokinetic data such as half-life, clearance, volume of distribution, and oral bioavailability are not available.
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| Toxicity/Toxicokinetics |
3-Bromophenylboronic acid is a research chemical and should be handled with appropriate laboratory safety precautions. As a boronic acid derivative, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment and working in a fume hood.
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| Additional Infomation |
3-Bromophenylboronic acid (3-BPBA, CAS 89598-96-9) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are in the synthesis of complex organic molecules, particularly in pharmaceuticals and agrochemicals, and in the development of sensors for biomolecules. The compound shows anticancer properties. No clinical trials or approved indications exist for this compound.
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| Molecular Formula |
C6H6BBRO2
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|---|---|
| Molecular Weight |
200.83
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| Exact Mass |
199.964
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| CAS # |
89598-96-9
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| PubChem CID |
2734318
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.7±0.1 g/cm3
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| Boiling Point |
330.5±44.0 °C at 760 mmHg
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| Melting Point |
164-168 °C(lit.)
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| Flash Point |
153.7±28.4 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.598
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| LogP |
2.36
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
10
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| Complexity |
110
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC1C=C(B(O)O)C=CC=1
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| InChi Key |
AFSSVCNPDKKSRR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H6BBrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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| Chemical Name |
(3-bromophenyl)boronic acid
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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 | 4.9793 mL | 24.8967 mL | 49.7934 mL | |
| 5 mM | 0.9959 mL | 4.9793 mL | 9.9587 mL | |
| 10 mM | 0.4979 mL | 2.4897 mL | 4.9793 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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