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| Targets |
2,5-Difluorophenylboronic acid does not have a defined pharmacological target as it is a synthetic reagent and building block. However, it serves as a key intermediate in the preparation of selective sphingosine phosphate receptor antagonists. The specific 2,5-difluoro substitution pattern is critical for target engagement and metabolic stability optimization in pharmaceutical candidates. Its primary function is to enable the construction of complex organic molecules via cross-coupling reactions.
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| ln Vitro |
No specific in vitro pharmacological activity data are available for 2,5-Difluorophenylboronic acid as it is a synthetic intermediate. Its activity is assessed in terms of chemical reactivity and synthetic utility rather than direct biological activity. The compound is widely employed in Suzuki-Miyaura cross-coupling reactions, where its performance is evaluated by coupling yields and selectivity. It serves as a reactant for preparing various pharmaceutical intermediates.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 2,5-Difluorophenylboronic acid, as it is not a therapeutic agent. The compound is used exclusively in chemical synthesis and is not administered to animals for pharmacological evaluation. Its applications are limited to organic chemistry and drug discovery research laboratories.
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| Enzyme Assay |
For non-cellular assays, 2,5-Difluorophenylboronic acid is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated in Suzuki-Miyaura cross-coupling reactions as a boronic acid partner. Typical protocols involve reacting the boronic acid with an aryl halide in the presence of a palladium catalyst and base. Reaction progress is monitored by TLC or HPLC. Purity is typically ≥95%.
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| Cell Assay |
For in vitro cell-based studies, 2,5-Difluorophenylboronic acid is not typically used as a direct test compound. It is a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken. The compound should be stored in a cool, dry place protected from light and moisture.
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| Animal Protocol |
For in vivo animal studies, 2,5-Difluorophenylboronic acid is not administered directly as a test compound. It is used in chemical synthesis to produce pharmaceutical candidates that are subsequently evaluated in animal models. The compound can be formulated using vehicles such as DMSO:PEG300:Tween 80:Saline (10:40:5:45) if required for specific research protocols.
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| ADME/Pharmacokinetics |
2,5-Difluorophenylboronic acid has a molecular weight of 157.91 g/mol and formula C₆H₅BF₂O₂. It has a melting point of 105-110°C, a LogP of 1.73, and 2 hydrogen bond donors. The compound contains varying amounts of the corresponding boroxine anhydride, which can alter its physical state. Storage: powder at -20°C for up to 3 years; in solvent at -80°C for up to 1 year. Shipping: ambient temperature.
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| Toxicity/Toxicokinetics |
2,5-Difluorophenylboronic acid is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Boronic acids are generally considered to have low acute toxicity, but specific LD₅₀ values have not been extensively reported. Appropriate personal protective equipment including gloves and safety glasses should be worn. The compound is classified as a combustible solid.
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| Additional Infomation |
2,5-Difluorophenylboronic acid (CAS 193353-34-3) is also known as (2,5-difluorophenyl)boronic acid. It is a difluorinated arylboronic acid building block widely employed in Suzuki-Miyaura cross-coupling reactions. The compound serves as a key intermediate in the preparation of selective sphingosine phosphate receptor antagonists and other pharmaceutical candidates. No clinical trials or therapeutic approvals exist for the parent compound.
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| Molecular Formula |
C6H5BF2O2
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|---|---|
| Molecular Weight |
157.91
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| Exact Mass |
158.035
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| CAS # |
193353-34-3
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| PubChem CID |
2734335
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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 |
271.3±50.0 °C at 760 mmHg
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| Melting Point |
105-110 °C(lit.)
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| Flash Point |
117.9±30.1 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.486
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| LogP |
1.76
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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 |
1
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| Heavy Atom Count |
11
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| Complexity |
134
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| Defined Atom Stereocenter Count |
0
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| SMILES |
B(C1=C(C=CC(=C1)F)F)(O)O
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| InChi Key |
KTOJGSDLJNUAEP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5BF2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
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| Chemical Name |
(2,5-difluorophenyl)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 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.) |
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| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.3327 mL | 31.6636 mL | 63.3272 mL | |
| 5 mM | 1.2665 mL | 6.3327 mL | 12.6654 mL | |
| 10 mM | 0.6333 mL | 3.1664 mL | 6.3327 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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