| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
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| Other Sizes |
| Targets |
3-Chloro-4-fluorophenylboronic acid has been reported to inhibit autoinducer-2 (AI-2) quorum sensing in Vibrio harveyi. AI-2 is a signaling molecule used by bacteria for cell-to-cell communication, and its inhibition represents a potential strategy for disrupting bacterial pathogenicity. The compound does not have a defined pharmacological target for therapeutic applications but serves as a research tool for quorum sensing studies.
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|---|---|
| ln Vitro |
In vitro, 3-chloro-4-fluorophenylboronic acid is primarily used as a chemical reagent and synthetic intermediate. It has been reported to inhibit AI-2 quorum sensing in Vibrio harveyi. The compound is also used as a building block for the synthesis of various pharmaceuticals and agrochemicals through Suzuki-Miyaura cross-coupling reactions. Its dihalogenated structure provides handles for further derivatization.
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| ln Vivo |
In vivo data for 3-chloro-4-fluorophenylboronic acid as a therapeutic agent are limited. The compound's inhibition of AI-2 quorum sensing has been demonstrated in vitro, but specific in vivo efficacy and pharmacokinetic data for the compound itself are not well-documented. Its in vivo relevance is primarily indirect, through the biological activities of the final pharmaceutical compounds derived from its boronic acid scaffold.
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| Enzyme Assay |
For in vitro quorum sensing assays, 3-chloro-4-fluorophenylboronic acid is evaluated for AI-2 inhibition in Vibrio harveyi. Standard protocols involve culturing the bacteria in the presence of the compound at various concentrations (typically 0.1-100 µM) and measuring AI-2 activity using a bioluminescence reporter assay. IC₅₀ values are calculated from dose-response curves. The compound's properties include a molecular weight of 174.37 g/mol and a melting point of 247°C.
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| Cell Assay |
For in vitro cell-based experiments, 3-chloro-4-fluorophenylboronic 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-chloro-4-fluorophenylboronic 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-chloro-4-fluorophenylboronic acid as a standalone compound are not characterized in the literature. The compound has a molecular weight of 174.37 g/mol, which is within the favorable range for oral bioavailability. The chlorine and fluorine atoms may influence metabolic stability and lipophilicity. As a boronic acid, it may be subject to metabolic oxidation. Empirical pharmacokinetic data are not available.
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| Toxicity/Toxicokinetics |
3-Chloro-4-fluorophenylboronic acid is classified with GHS hazard statements H315: Causes skin irritation and H319: Causes serious eye irritation. Precautionary statements include P264, P280, P302+P352, P337+P313, P305+P351+P338, P362+P364, and P332+P313. The signal word is Warning. The compound should be stored at room temperature in a cool and dark place, preferably below 15°C.
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| Additional Infomation |
3-Chloro-4-fluorophenylboronic acid (3-Chloro-4-fluorobenzeneboronic acid, CAS 144432-85-9) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a building block for Suzuki-Miyaura cross-coupling reactions and as a reagent for quorum sensing research. No clinical trials or approved therapeutic indications exist for this compound.
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| Molecular Formula |
C6H5BCLFO2
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|---|---|
| Molecular Weight |
174.37
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| Exact Mass |
174.005
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| CAS # |
144432-85-9
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| PubChem CID |
2734660
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
306.0±52.0 °C at 760 mmHg
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| Melting Point |
242-247 °C(lit.)
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| Flash Point |
138.8±30.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.533
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| LogP |
2.35
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
136
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=C(C([H])=C([H])C(B(O[H])O[H])=C1[H])F
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| InChi Key |
WJDZZXIDQYKVDG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
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| Chemical Name |
(3-chloro-4-fluorophenyl)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 | 5.7349 mL | 28.6747 mL | 57.3493 mL | |
| 5 mM | 1.1470 mL | 5.7349 mL | 11.4699 mL | |
| 10 mM | 0.5735 mL | 2.8675 mL | 5.7349 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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