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| Other Sizes |
| Targets |
4-(Methylsulfonyl)phenylboronic acid does not have a defined pharmacological target as it is a synthetic reagent and building block. The compound can be used as a reagent for sequential Suzuki cross-coupling reactions and copper-catalyzed oxidative reactions. Its primary function is to enable the construction of complex organic molecules via cross-coupling reactions. The strongly electron-withdrawing methylsulfonyl group imparts unique reactivity.
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| ln Vitro |
No specific in vitro pharmacological activity data are available for 4-(Methylsulfonyl)phenylboronic acid as a drug candidate. In research settings, the compound is used as a building block for synthesizing libraries of compounds that are subsequently screened for biological activity. Its activity is assessed in terms of coupling efficiency and synthetic utility rather than direct biological activity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 4-(Methylsulfonyl)phenylboronic acid as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area.
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| Enzyme Assay |
For non-cellular assays, 4-(Methylsulfonyl)phenylboronic acid is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. Purity is ≥98% by HPLC. The compound has a melting point of 289-293°C and molecular weight of 200.02. Storage: room temperature in a cool and dark place (<15°C). The compound contains varying amounts of the corresponding anhydride.
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| Cell Assay |
For in vitro cell-based studies, 4-(Methylsulfonyl)phenylboronic 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, 4-(Methylsulfonyl)phenylboronic acid can be formulated using vehicles such as DMSO:Tween 80:Saline (10:5:85) for intravenous, intraperitoneal, intramuscular, or subcutaneous administration. Dosing solutions should be freshly prepared. The compound is stable at ambient temperature for a few days during shipping. Standard handling procedures for boronic acids should be followed.
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| ADME/Pharmacokinetics |
4-(Methylsulfonyl)phenylboronic acid has a molecular weight of 200.02 and formula C₇H₉BO₄S. It has a melting point of 289-293°C. Purity: ≥98% by HPLC. Storage: room temperature in a cool and dark place (<15°C). The compound is a solid at room temperature. Solubility: soluble in common organic solvents. The compound contains varying amounts of the corresponding anhydride.
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| Toxicity/Toxicokinetics |
4-(Methylsulfonyl)phenylboronic acid is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Boronic acids should be handled with care. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported.
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| Additional Infomation |
4-(Methylsulfonyl)phenylboronic acid (CAS 149104-88-1) is also known as (4-methylsulfonylphenyl)boronic acid and 4-(methanesulfonyl)phenylboronic acid. It is an arylboronic acid derivative featuring a para-methylsulfonyl substituent. Applications include sequential Suzuki cross-coupling reactions and copper-catalyzed oxidative reactions. No clinical trials or therapeutic approvals exist.
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| Molecular Formula |
C7H9BO4S
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|---|---|
| Molecular Weight |
200.02
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| Exact Mass |
200.031
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| CAS # |
149104-88-1
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| PubChem CID |
2734364
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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 |
445.5±51.0 °C at 760 mmHg
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| Melting Point |
275-277 °C
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| Flash Point |
223.2±30.4 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.566
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| LogP |
-0.13
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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 |
13
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| Complexity |
248
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C([H])([H])[H])(C1C([H])=C([H])C(B(O[H])O[H])=C([H])C=1[H])(=O)=O
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| InChi Key |
VDUKDQTYMWUSAC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
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| Chemical Name |
(4-methylsulfonylphenyl)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 | 4.9995 mL | 24.9975 mL | 49.9950 mL | |
| 5 mM | 0.9999 mL | 4.9995 mL | 9.9990 mL | |
| 10 mM | 0.5000 mL | 2.4998 mL | 4.9995 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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