| Size | Price | |
|---|---|---|
| 1g | ||
| Other Sizes |
| Targets |
There is no specific biological target for this compound itself. It is a chemical reagent and synthetic intermediate. Its utility lies in its ability to be used in organic synthesis, particularly in cross-coupling reactions like the Suzuki-Miyaura reaction, to build more complex molecules.
|
|---|---|
| ln Vitro |
The biological activity of 1-Boc-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester is not relevant as it is a reagent. Its "activity" is its chemical reactivity in synthetic transformations. It serves as a precursor for synthesizing compounds that may have biological activity, such as SMARCA bromodomain ligands.
|
| ln Vivo |
No in vivo activity is reported for this compound, as it is a chemical intermediate and not a therapeutic agent. Any in vivo effects would be associated with the final synthesized compounds, not the reagent itself. Its use is confined to the laboratory for chemical synthesis.
|
| Enzyme Assay |
As a reagent for organic synthesis, it is used in Suzuki-Miyaura cross-coupling reactions. A typical procedure involves reacting the boronic ester with an aryl or vinyl halide in the presence of a palladium catalyst and a base. The Boc group serves as a protecting group for the piperidine nitrogen, which can be removed later under acidic conditions.
|
| Cell Assay |
Cellular assays are not applicable for this intermediate. It is used to synthesize compounds that are then tested in biological systems. For example, a library of SMARCA bromodomain ligands could be synthesized using this intermediate and then screened for their ability to modulate gene expression in cancer cells.
|
| Animal Protocol |
As a chemical intermediate, animal studies are not conducted with this compound. Its purpose is to be a building block for the synthesis of other molecules. Those final molecules may later be tested in vivo, but the intermediate itself is not administered to animals.
|
| ADME/Pharmacokinetics |
Pharmacokinetic data are not relevant for this reagent. Its physical and chemical properties are characterized: molecular weight 309.21 g/mol, formula C16H28BNO4, and a melting point of 100-102°C. It is a white to off-white solid powder, soluble in DMSO (5 mg/mL).
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| Toxicity/Toxicokinetics |
Toxicological data for this compound are not typically detailed. As a chemical reagent, it should be handled with care. Standard laboratory safety precautions apply. It is stable at room temperature and should be stored in a sealed, protected environment to avoid moisture.
|
| Additional Infomation |
This compound is a key building block in medicinal chemistry. Its structure allows for the introduction of a tetrahydropyridine moiety into drug candidates, which is a common scaffold in many pharmaceuticals. Its use in Suzuki-Miyaura coupling makes it a versatile tool for creating complex biaryl structures, which are frequent in drug discovery programs.
|
| Molecular Formula |
C16H28BNO4
|
|---|---|
| Molecular Weight |
309.21
|
| Exact Mass |
309.211
|
| CAS # |
286961-14-6
|
| PubChem CID |
4642098
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| Appearance |
White to off-white solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
348.0±52.0 °C at 760 mmHg
|
| Melting Point |
100-102 °C
|
| Flash Point |
164.3±30.7 °C
|
| Vapour Pressure |
0.0±0.8 mmHg at 25°C
|
| Index of Refraction |
1.488
|
| LogP |
3.122
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
22
|
| Complexity |
463
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(N1CCC(B2OC(C)(C)C(C)(C)O2)=CC1)OC(C)(C)C
|
| InChi Key |
VVDCRJGWILREQH-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h8H,9-11H2,1-7H3
|
| Chemical Name |
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO: 5 mg/mL (16.17 mM)
|
|---|---|
| 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 | 3.2340 mL | 16.1702 mL | 32.3405 mL | |
| 5 mM | 0.6468 mL | 3.2340 mL | 6.4681 mL | |
| 10 mM | 0.3234 mL | 1.6170 mL | 3.2340 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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