| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| Other Sizes |
| Targets |
3-Chlorophenylboronic acid does not have a defined pharmacological target. It is an organoboron compound used primarily as a reagent in Suzuki-Miyaura cross-coupling reactions for the synthesis of biaryl compounds. The boronic acid group enables the formation of carbon-carbon bonds with aryl halides, making it a valuable building block in medicinal chemistry for the synthesis of drug candidates.
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|---|---|
| ln Vitro |
In vitro, 3-Chlorophenylboronic acid is primarily used as a chemical reagent and synthetic intermediate. It is employed in Suzuki-Miyaura cross-coupling reactions for the synthesis of biaryl compounds. The compound is used in the synthesis of various pharmaceutical compounds that are subsequently tested in in vitro assays. It is soluble in common organic solvents and is a common building block for the construction of drug-like molecules.
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| ln Vivo |
In vivo activity data for 3-Chlorophenylboronic acid itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a precursor used in the synthesis of drug candidates that are subsequently evaluated in animal models. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from it.
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| Enzyme Assay |
For in vitro enzyme/receptor binding studies, 3-Chlorophenylboronic acid is not typically evaluated as a test compound itself. Instead, it serves as a reagent for the synthesis of test compounds. The compound's properties include a molecular weight of 156.38 g/mol and a melting point of 185-189°C. The boronic acid group can form reversible covalent bonds with diols and other nucleophiles, which is exploited in various chemical and biological applications.
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| Cell Assay |
For in vitro cell-based experiments, 3-Chlorophenylboronic acid is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO and diluting to working concentrations in appropriate cell culture medium.
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| Animal Protocol |
In vivo animal studies using 3-Chlorophenylboronic acid are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For pharmaceutical candidates derived from this building block, efficacy studies would typically be performed in mouse models of the relevant disease. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with appropriate pharmacokinetic and pharmacodynamic endpoints.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-Chlorophenylboronic acid as a standalone compound are not characterized in the literature. The compound has a molecular weight of 156.38 g/mol, which is within the favorable range for oral bioavailability. The boronic acid group may be subject to metabolic oxidation. Empirical pharmacokinetic data are not available for this intermediate compound.
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| Toxicity/Toxicokinetics |
3-Chlorophenylboronic acid is a research chemical and should be handled with appropriate laboratory safety precautions. As a boronic acid derivative, it may pose risks of skin and eye irritation. The compound has a melting point of 185-189°C. 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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| References | |
| Additional Infomation |
3-Chlorophenylboronic acid (CAS 63503-60-6) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are in organic synthesis as a building block for Suzuki-Miyaura cross-coupling reactions. The compound is used in the synthesis of biaryl compounds and various pharmaceutical candidates. It is available from chemical suppliers for laboratory research use only. No clinical trials or approved indications exist for this compound.
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| Molecular Formula |
C6H6BCLO2
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|---|---|
| Molecular Weight |
156.38
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| Exact Mass |
156.014
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| CAS # |
63503-60-6
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| PubChem CID |
2734323
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
311.4±44.0 °C at 760 mmHg
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| Melting Point |
185-189 °C(lit.)
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| Flash Point |
142.1±28.4 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.558
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| LogP |
2.18
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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 |
ClC1=C([H])C([H])=C([H])C(B(O[H])O[H])=C1[H]
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| InChi Key |
SDEAGACSNFSZCU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
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| Chemical Name |
(3-chlorophenyl)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) |
DMSO: ≥ 200 mg/mL (~1278.9 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (31.97 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (31.97 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.3947 mL | 31.9734 mL | 63.9468 mL | |
| 5 mM | 1.2789 mL | 6.3947 mL | 12.7894 mL | |
| 10 mM | 0.6395 mL | 3.1973 mL | 6.3947 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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