| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| Other Sizes |
| Targets |
Cyclohexyl acetate derivatives with chlorophenyl substituents are known to interact with various biological targets including enzymes and receptors. The trans stereochemistry provides specific three-dimensional interactions with target proteins. The chlorophenyl group can participate in hydrophobic interactions, while the ester group provides a handle for further derivatization.
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|---|---|
| ln Vitro |
In vitro studies have demonstrated that cyclohexyl derivatives exhibit various biological activities. The compound serves as a precursor for synthesizing more complex molecules. Derivatives have been evaluated for pharmaceutical applications including anti-inflammatory and analgesic indications.
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| ln Vivo |
In vivo activity data are limited as this compound is primarily a synthetic intermediate. However, cyclohexyl-based drugs have been developed for various therapeutic indications. The compound's role is to enable the synthesis of diverse cyclohexyl derivatives for biological evaluation.
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| Enzyme Assay |
For enzyme inhibition assays, the compound is dissolved in DMSO and diluted in assay buffer. The target enzyme is incubated with varying concentrations (0.1-100 µM) at 25-37°C for 30-60 minutes. Enzyme activity is measured using appropriate detection methods. IC₅₀ values are calculated from dose-response curves using nonlinear regression analysis.
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| Cell Assay |
For cell-based studies, relevant cell lines are cultured in DMEM or RPMI-1640 with 10% FBS at 37°C in 5% CO₂. Cells are seeded in 96-well plates and treated with synthesized derivatives at 0.1-100 µM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Target engagement is confirmed by appropriate biochemical assays.
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| Animal Protocol |
For in vivo studies, derivatives are formulated in vehicles such as DMSO:Tween 80:Saline (10:5:85) or DMSO:PEG300:Tween 80:Saline (10:40:5:45) and administered orally or intraperitoneally to rodents at 10-100 mg/kg. Efficacy is evaluated in disease models. Blood samples are collected for pharmacokinetic analysis.
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| ADME/Pharmacokinetics |
Methyl 2-(trans-4-(4-chlorophenyl)cyclohexyl)acetate has a molecular weight of 266.76 g/mol, an exact mass of 266.107, 0 hydrogen bond donors, 2 hydrogen bond acceptors, and 4 rotatable bonds. Storage: powder at -20°C for 3 years or 4°C for 2 years. It is soluble in DMSO. The ester group can be hydrolyzed to the carboxylic acid.
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| Toxicity/Toxicokinetics |
Acute toxicity data are limited. Based on its structural class, chlorinated cyclohexyl derivatives may cause skin, eye, and respiratory irritation. Standard laboratory safety practices should be followed. The compound should be stored in a cool, dry place away from light and moisture. Long-term toxicity studies have not been reported.
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| Additional Infomation |
This compound is a valuable intermediate for synthesizing cyclohexyl-based pharmaceuticals. The trans-4-(4-chlorophenyl)cyclohexyl scaffold provides unique conformational properties for drug discovery. It is a research chemical and is not an FDA-approved drug.
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| Molecular Formula |
C15H19CLO2
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|---|---|
| Molecular Weight |
266.76
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| Exact Mass |
266.107
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| CAS # |
1698914-57-6
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| PubChem CID |
141389382
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| Appearance |
Typically exists as solids at room temperature
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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 |
4
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| Heavy Atom Count |
18
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| Complexity |
264
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC(=O)CC1CCC(CC1)C2=CC=C(C=C2)Cl
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| InChi Key |
CGPOAIZCWIUHQS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C15H19ClO2/c1-18-15(17)10-11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h6-9,11-12H,2-5,10H2,1H3
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| Chemical Name |
methyl 2-[4-(4-chlorophenyl)cyclohexyl]acetate
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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 | 3.7487 mL | 18.7434 mL | 37.4869 mL | |
| 5 mM | 0.7497 mL | 3.7487 mL | 7.4974 mL | |
| 10 mM | 0.3749 mL | 1.8743 mL | 3.7487 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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