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| Other Sizes |
| Targets |
The primary target of 1-Boc-pyrazole-4-boronic acid pinacol ester is not a biological receptor but rather chemical reaction partners in organic synthesis. As a boronic ester, it serves as a nucleophilic coupling partner in Suzuki-Miyaura cross-coupling reactions. The compound is used as a sulfonylation reagent for organic synthesis and drug discovery. Its Boc protecting group provides stability and allows for selective deprotection when needed.
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| ln Vitro |
In vitro activity for 1-Boc-pyrazole-4-boronic acid pinacol ester refers to its chemical reactivity rather than biological activity. The compound demonstrates exceptional utility as a nucleophilic coupling partner in Suzuki-Miyaura cross-coupling reactions with various aryl halides. It is used as a sulfonylation reagent for organic synthesis. Its reactivity is enhanced by the boronic ester functional group, which participates in transmetallation reactions with palladium catalysts.
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| ln Vivo |
In vivo activity data are not applicable for 1-Boc-pyrazole-4-boronic acid pinacol ester, as it is a chemical reagent rather than a pharmacologically active compound. The compound is not intended for biological or therapeutic applications. Its use is limited to organic synthesis and biochemical research as a building block for the preparation of more complex molecules.
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| Enzyme Assay |
Non-cellular assays for 1-Boc-pyrazole-4-boronic acid pinacol ester typically involve characterization of its chemical properties and purity. Standard analytical techniques include NMR spectroscopy, HPLC, and GC to confirm identity and purity. The compound's reactivity in Suzuki-Miyaura cross-coupling reactions is assessed by monitoring reaction progress using TLC or HPLC. Solubility testing is performed in common organic solvents for synthetic applications.
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| Cell Assay |
Cellular assays are not applicable for 1-Boc-pyrazole-4-boronic acid pinacol ester, as it is a chemical reagent not intended for cell-based studies. The compound is used in organic synthesis and drug discovery as a building block, but it is not studied for biological activity in cell culture systems. Its use is limited to chemical reactions outside of living systems.
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| Animal Protocol |
In vivo animal experiments are not conducted for 1-Boc-pyrazole-4-boronic acid pinacol ester, as it is a chemical reagent rather than a therapeutic or pharmacological compound. The compound is not administered to animals for any research purpose. Its applications are strictly limited to synthetic chemistry and biochemical research as a reagent or building block.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable for 1-Boc-pyrazole-4-boronic acid pinacol ester, as it is a chemical reagent and not a pharmaceutical compound. The compound has a molecular weight of 294.15 g/mol and a purity of ≥98%. It is typically stored as a solid at room temperature. Solubility information and stability data are available from suppliers for synthetic chemistry applications.
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| Toxicity/Toxicokinetics |
Toxicological data for 1-Boc-pyrazole-4-boronic acid pinacol ester are limited, as it is a chemical reagent not intended for human or animal use. Standard laboratory safety precautions should be followed when handling this compound. It may be irritating to skin, eyes, and respiratory tract. Appropriate personal protective equipment should be worn when handling the compound.
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| Additional Infomation |
Other information includes the compound's use as a biochemical reagent and organic building block. It is commonly used in Suzuki-Miyaura cross-coupling reactions and as a sulfonylation reagent for drug discovery. The Boc protecting group provides stability and allows for selective deprotection. The compound has a standard purity of 98% and is available from various chemical suppliers.
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| Molecular Formula |
C14H23BN2O4
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|---|---|
| Molecular Weight |
294.15
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| Exact Mass |
294.175
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| CAS # |
552846-17-0
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| PubChem CID |
16217654
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
387.9±34.0 °C at 760 mmHg
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| Melting Point |
82-89ºC
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| Flash Point |
188.4±25.7 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.502
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| LogP |
1.965
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
21
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| Complexity |
404
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O1B(C2C([H])=NN(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C=2[H])OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
IPISOFJLWYBCAV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
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| Chemical Name |
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
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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 | 3.3996 mL | 16.9981 mL | 33.9963 mL | |
| 5 mM | 0.6799 mL | 3.3996 mL | 6.7993 mL | |
| 10 mM | 0.3400 mL | 1.6998 mL | 3.3996 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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