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| Other Sizes |
| Targets |
3,5-Dimethylisoxazole-4-boronic acid pinacol ester targets chemical reaction pathways rather than biological targets. As a boronic ester, it is used in Suzuki-Miyaura cross-coupling reactions to form carbon-carbon bonds. The compound's boronic ester group reacts with palladium catalysts and aryl halides to form biaryl compounds. Its isoxazole ring provides a heterocyclic scaffold for the synthesis of bioactive molecules. The compound's role as a chemical intermediate suggests it can be used to generate compounds with diverse biological targets.
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| ln Vitro |
In vitro studies of 3,5-Dimethylisoxazole-4-boronic acid pinacol ester have focused on its role as a chemical intermediate in organic synthesis. The compound's reactivity in Suzuki-Miyaura cross-coupling reactions has been characterized. Its stability and purity are assessed using analytical chemistry methods. These in vitro studies provide foundational data for understanding the compound's utility in organic synthesis and pharmaceutical research.
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| ln Vivo |
In vivo studies of 3,5-Dimethylisoxazole-4-boronic acid pinacol ester are not applicable as the compound is primarily used as a chemical reagent for organic synthesis rather than as a therapeutic agent. The compound is not intended for administration to living organisms. Its applications are limited to chemical research and synthesis. The compound is not approved for human therapeutic use and is intended for research purposes only.
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| Enzyme Assay |
In vitro chemical assays for 3,5-Dimethylisoxazole-4-boronic acid pinacol ester involve testing its reactivity and purity as a chemical intermediate. The compound's purity and identity are assessed using analytical chemistry methods such as nuclear magnetic resonance spectroscopy, high-performance liquid chromatography, and mass spectrometry. Its reactivity in Suzuki-Miyaura cross-coupling reactions is evaluated using standard organic chemistry techniques. All assays are performed with appropriate controls and standardized protocols.
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| Cell Assay |
In vitro cell-based assays are not applicable for 3,5-Dimethylisoxazole-4-boronic acid pinacol ester as the compound is a chemical reagent used for organic synthesis rather than a biological agent. The compound is not intended for cell-based studies as a direct pharmacological agent. Its applications are limited to chemical research and synthesis. Cell-based assays may be used to evaluate the biological activity of compounds synthesized using this boronic ester, but the reagent itself is not tested in cell-based systems.
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| Animal Protocol |
In vivo animal experiments are not applicable for 3,5-Dimethylisoxazole-4-boronic acid pinacol ester as the compound is a chemical reagent used for organic synthesis rather than a therapeutic agent. The compound is not administered to animals for pharmacological evaluation. Its applications are limited to chemical research and synthesis. The compound is not intended for in vivo use. All procedures involving the compound are conducted in laboratory settings for research purposes only.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 3,5-Dimethylisoxazole-4-boronic acid pinacol ester are not applicable as the compound is a chemical reagent used for organic synthesis rather than a therapeutic agent. As a boronic ester, it would be hydrolyzed to the corresponding boronic acid if exposed to aqueous environments. The compound's physicochemical properties including solubility and stability are characterized for its use as a chemical reagent.
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| Toxicity/Toxicokinetics |
The toxicity profile of 3,5-Dimethylisoxazole-4-boronic acid pinacol ester has been evaluated in the context of its use as a research chemical. As a boronic ester, it may have irritant properties. Proper handling procedures including use of personal protective equipment are recommended when working with pure compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile.
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| Additional Infomation |
3,5-Dimethylisoxazole-4-boronic acid pinacol ester (CAS# 832114-00-8) is a boronic ester compound used as a chemical intermediate in organic synthesis. It features an isoxazole ring with methyl groups at the 3 and 5 positions and a boronic acid pinacol ester functional group. The compound is used in Suzuki-Miyaura cross-coupling reactions for carbon-carbon bond formation. It is a valuable building block for the synthesis of pharmaceuticals, agrochemicals, and materials. The compound is intended for research use only.
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| Molecular Formula |
C11H18BNO3
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|---|---|
| Molecular Weight |
223.08
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| Exact Mass |
223.137
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| CAS # |
832114-00-8
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| PubChem CID |
2758656
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
324.7±42.0 °C at 760 mmHg
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| Melting Point |
95-99 °C(lit.)
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| Flash Point |
150.2±27.9 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.468
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| LogP |
1.59
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
16
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| Complexity |
266
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1=C(C)C(B2OC(C)(C)C(C)(C)O2)=C(C)O1
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| InChi Key |
CVLHETBAROWASE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
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| Chemical Name |
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
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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 | 4.4827 mL | 22.4135 mL | 44.8270 mL | |
| 5 mM | 0.8965 mL | 4.4827 mL | 8.9654 mL | |
| 10 mM | 0.4483 mL | 2.2413 mL | 4.4827 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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