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| Other Sizes |
| Targets |
2-Fluoro-3-methoxyphenylboronic acid does not have a defined biological target as it is a synthetic reagent rather than a pharmacologically active compound. However, it is used in the preparation of 17-hydroxysteroid dehydrogenase type 1 inhibitors. 17-Hydroxysteroid dehydrogenase type 1 is an enzyme involved in estrogen biosynthesis, and its inhibition is a therapeutic strategy for estrogen-dependent diseases such as breast cancer. The compound's primary function is chemical—serving as a boron source for cross-coupling reactions to synthesize biologically active molecules.
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| ln Vitro |
As a chemical reagent, 2-fluoro-3-methoxyphenylboronic acid exhibits no intrinsic pharmacological activity in vitro. Its utility is demonstrated in regioselective Suzuki coupling reactions and in the preparation of 17-hydroxysteroid dehydrogenase type 1 inhibitors and boron esters. In cell-based assays, the compound itself is not tested for biological activity. Instead, the products synthesized from this reagent are evaluated for their pharmacological properties. The compound is used exclusively as a chemical intermediate in organic synthesis and medicinal chemistry research.
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| ln Vivo |
2-Fluoro-3-methoxyphenylboronic acid does not exhibit in vivo biological activity as it is not a therapeutic agent. The compound is used as a reagent in the synthesis of 17-hydroxysteroid dehydrogenase type 1 inhibitors. Any in vivo effects would be associated with the final products synthesized from this intermediate, not with the intermediate itself. The compound is not administered to animals in pharmacological studies and has no known physiological effects. Its role is strictly chemical—providing a versatile fluorinated methoxy-substituted arylboronic acid.
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| Enzyme Assay |
In vitro enzyme assays for 2-fluoro-3-methoxyphenylboronic acid derivatives typically involve 17-hydroxysteroid dehydrogenase type 1 inhibition studies. A standard protocol uses purified enzyme incubated with the substrate estrone and NADPH in the presence of varying concentrations of the test compound. Product formation (estradiol) is measured by HPLC or radiometric methods. IC₅₀ values are calculated from dose-response curves. For Suzuki coupling reactions, typical conditions involve reacting the compound with aryl halides in the presence of a palladium catalyst and a base.
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| Cell Assay |
In vitro cell culture experiments with 2-fluoro-3-methoxyphenylboronic acid derivatives typically involve breast cancer cell lines (e.g., MCF-7, T47D) for studying estrogen-dependent proliferation. Cells are cultured in estrogen-free media and treated with compounds at concentrations ranging from 0.1-100 µM for 24-72 hours. Cell proliferation is assessed using MTT or BrdU incorporation assays. Effects on estrogen receptor signaling are measured by reporter gene assays or Western blotting. The intermediate itself is typically not tested in cellular systems; rather, the final products are evaluated.
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| Animal Protocol |
In vivo animal studies are not conducted with 2-fluoro-3-methoxyphenylboronic acid itself, as it is a research reagent for chemical synthesis. When the compound is used to synthesize 17-hydroxysteroid dehydrogenase type 1 inhibitors or other drug candidates, those final products undergo standard preclinical evaluation. Typical protocols for drug candidates include pharmacokinetic studies in rodents (oral or intravenous administration, blood sampling for LC-MS/MS analysis), efficacy studies in tumor xenograft models, and toxicology studies. These studies evaluate the safety and efficacy of the final drug molecules.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2-fluoro-3-methoxyphenylboronic acid are not characterized as it is not a drug substance. Based on its physicochemical properties (molecular weight 169.95), the compound would be expected to have moderate oral bioavailability if administered. Boronic acids can form reversible covalent adducts with proteins and may have complex pharmacokinetics. The compound would likely undergo metabolism via oxidative deboronation and cytochrome P450-mediated oxidation. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies.
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| Toxicity/Toxicokinetics |
Toxicological data for 2-fluoro-3-methoxyphenylboronic acid are limited as it is a research reagent. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves, safety glasses, and working in a fume hood. The compound should be stored at -20°C for long-term stability or at 4°C for up to 2 years. No acute toxicity data are available. The compound is not intended for drug, household, or other uses.
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| Additional Infomation |
2-Fluoro-3-methoxyphenylboronic acid is a versatile building block in medicinal chemistry for the synthesis of 17-hydroxysteroid dehydrogenase type 1 inhibitors and other bioactive compounds. It is used in regioselective Suzuki coupling reactions and in the preparation of boron esters. The fluorine and methoxy substituents provide handles for further functionalization and modulate the compound's electronic properties. The compound has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—serving as a boron source for the synthesis of biologically active molecules.
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| Molecular Formula |
C7H8BFO3
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|---|---|
| Molecular Weight |
169.95
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| Exact Mass |
170.055
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| CAS # |
352303-67-4
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| PubChem CID |
4985744
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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 |
326.8±52.0 °C at 760 mmHg
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| Melting Point |
117-122 °C(lit.)
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| Flash Point |
151.4±30.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.504
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| LogP |
1.51
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
145
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC1C(=C([H])C([H])=C([H])C=1B(O[H])O[H])OC([H])([H])[H]
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| InChi Key |
JCKZNMSBFBPDPM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3
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| Chemical Name |
(2-fluoro-3-methoxyphenyl)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 | 5.8841 mL | 29.4204 mL | 58.8408 mL | |
| 5 mM | 1.1768 mL | 5.8841 mL | 11.7682 mL | |
| 10 mM | 0.5884 mL | 2.9420 mL | 5.8841 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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