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| Other Sizes |
| Targets |
This compound does not have a defined pharmacological target as it is a synthetic reagent rather than a therapeutic agent. Its primary applications are in organic synthesis and radiochemistry, where it serves as a precursor or intermediate rather than a bioactive molecule with specific receptor or enzyme interactions. The compound's utility lies in its chemical reactivity as a boronic ester, particularly its ability to participate in palladium-catalyzed cross-coupling reactions with organic halides or pseudohalides. In recent years, the Suzuki coupling of cyclohexen-1-boronic acid pinacol ester with corresponding chlorinated, brominated or iodinated heterocyclic and aromatic compounds has become a commonly used method for introducing cyclohexenyl groups. The compound's role is strictly as a chemical building block rather than a pharmacologically active agent.
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| ln Vitro |
As a chemical reagent, 1-Cyclohexeneboronic acid pinacol ester does not exhibit intrinsic biological activity in vitro. Its utility lies in its chemical reactivity, particularly its ability to participate in palladium-catalyzed cross-coupling reactions with organic halides or pseudohalides to generate substituted cyclohexene derivatives for further biological evaluation. The compound serves as a valuable reagent in cross-coupling reactions, widely utilized in pharmaceutical synthesis. The compound's value is in its role as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals through cross-coupling methodologies. The compound's activity is chemical rather than biological, making it an essential tool for medicinal chemistry research.
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| ln Vivo |
No in vivo biological activity has been reported for this compound, as it is not intended for therapeutic use. Its applications are confined to chemical synthesis and research settings, where it serves as a building block for the preparation of biologically active molecules or imaging agents. The compound may be used in the preparation of PET tracers for in vivo imaging studies, but the tracer itself, not this reagent, is the subject of animal experiments. The compound's role is strictly as a synthetic intermediate rather than a pharmacologically active agent.
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| Enzyme Assay |
Not applicable; this compound is a chemical reagent and does not have established enzyme or receptor binding assay protocols in a pharmacological context. Standard characterization methods include NMR, HPLC, and GC to confirm purity and structural integrity. The compound's purity is typically specified at ≥95%. Characterization involves analytical methods to confirm the structure and purity of the boronic ester. The compound's identity is confirmed by techniques such as NMR spectroscopy and mass spectrometry.
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| Cell Assay |
Not applicable; no cell-based assays are performed with this compound as a test article. It may be used indirectly in cell culture studies as a precursor for synthesizing compounds that are subsequently evaluated for biological activity. The compound is a research chemical intended for use as a synthetic building block rather than a directly testable pharmacological agent in cell-based assays.
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| Animal Protocol |
Not applicable; no animal studies are conducted with this compound as a primary test agent. It may be used in the preparation of PET tracers for in vivo imaging studies, but the tracer itself, not this reagent, is the subject of animal experiments. The compound's role is strictly as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Not applicable; pharmacokinetic properties have not been characterized for this compound as it is not a drug candidate. The compound is a chemical reagent used in synthesis rather than a therapeutic agent, and thus pharmacokinetic parameters such as absorption, distribution, metabolism, and excretion have not been studied.
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| Toxicity/Toxicokinetics |
As a boronic acid ester, this compound should be handled with standard laboratory safety precautions. No specific toxicity data are available for this reagent; however, boronic acid derivatives are generally considered to have low acute toxicity. Proper personal protective equipment should be used during handling. The compound has a flash point of 103°C and should be stored away from ignition sources. Standard laboratory safety protocols should be followed when handling this organoboron compound.
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| Additional Infomation |
This compound is widely available as a research chemical and is not an approved pharmaceutical. It is classified as a biochemical reagent for life science research and is not intended for human therapeutic use. Its value lies in its role as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals through cross-coupling methodologies. The compound serves as a valuable reagent in cross-coupling reactions and is also utilized in the synthesis of PET tracers. The compound is a liquid reagent format supporting automated dispensing platforms. It is not intended for therapeutic or diagnostic use in humans.
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| Molecular Formula |
C12H21BO2
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|---|---|
| Molecular Weight |
208.11
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| Exact Mass |
208.163
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| CAS # |
141091-37-4
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| PubChem CID |
10932675
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| Appearance |
Colorless to light yellow liquid（Density：0.968 g/cm3）
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
232.0±33.0 °C at 760 mmHg
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| Flash Point |
94.1±25.4 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.464
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| LogP |
3.118
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
15
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| Complexity |
265
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1(C)C(C)(C)OB(C2=CCCCC2)O1
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| InChi Key |
QNZFUMVTUFOLRT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H21BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h8H,5-7,9H2,1-4H3
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| Chemical Name |
2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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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) |
DMSO: 100 mg/mL (480.52 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.01 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (12.01 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (12.01 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.8052 mL | 24.0258 mL | 48.0515 mL | |
| 5 mM | 0.9610 mL | 4.8052 mL | 9.6103 mL | |
| 10 mM | 0.4805 mL | 2.4026 mL | 4.8052 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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