| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
The unlabeled parent compound, (Rac)-Hexestrol, is an estrogen receptor agonist. It binds to estrogen receptors (ERalpha and ERbeta) in target cells. The deuterated analog retains the same chemical and physical properties, making it an ideal tracer for analytical quantification, though it does not itself serve as a drug for receptor targeting.
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|---|---|
| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
There is no specific in vitro biological activity reported for (Rac)-Hexestrol-d4 itself, as it is an analytical standard. Its utility lies in its performance in LC-MS/MS, where it perfectly co-elutes with the analyte (Hexestrol) and provides a distinct mass shift of +4 Da for accurate peak integration and quantification in complex biological matrices. |
| ln Vivo |
There is no in vivo activity for the labeled standard, as it is not a therapeutic agent. The unlabeled parent compound, Hexestrol, is a potent synthetic estrogen used historically in hormone therapy. The labeled analog serves only as a tracer to study the distribution and metabolism of the unlabeled compound in animal models when spiked into samples.
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| Enzyme Assay |
(Rac)-Hexestrol-d4 is not used in enzyme/receptor binding protocols. As a reference standard, it is prepared by dissolving in a suitable solvent such as methanol or acetonitrile. It is then spiked into calibration standards for quantitative LC-MS/MS analysis. It is not used to measure enzyme activity directly.
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| Cell Assay |
This compound is not used for direct cell-based experiments for its own activity. In cell culture studies involving unlabeled estrogenic compounds, (Rac)-Hexestrol-d4 is used as an internal standard during LC-MS/MS sample preparation of cell lysates to quantify the amount of the unlabeled compound that has been taken up by the cells.
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| Animal Protocol |
There is no standard in vivo protocol for the labeled standard. In a typical toxicology study, unlabeled Hexestrol is administered to an animal model. Biological samples (e.g., plasma, urine, tissue homogenates) are collected. The deuterated standard is added to these samples during processing to correct for analyte loss and matrix effects for accurate LC-MS/MS quantification.
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| ADME/Pharmacokinetics |
As an analytical standard, (Rac)-Hexestrol-d4 is not used for PK studies itself. For bioanalytical use, it is typically formulated as a stock solution (e.g., 1 mg/mL) in an organic solvent like ethanol or DMSO. Working solutions are prepared by diluting this stock with water or mobile phase to the desired concentration for spiking.
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| Toxicity/Toxicokinetics |
General toxicity for the labeled compound is expected to be comparable to the unlabeled parent compound, which is a potent synthetic estrogen with associated hormonal effects. As a standard used at trace analytical concentrations, the exposure risk is low, but standard safety protocols for handling potent hormones should be followed.
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| References | |
| Additional Infomation |
Hexestrol is a synthetic estrogen historically used in hormone replacement therapy and livestock growth promotion. The use of the isotopically labeled internal standard (Rac)-Hexestrol-d4 is critical for regulatory testing of food products to ensure compliance with banned substance lists, eliminating false positives due to matrix interferences.
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| Molecular Formula |
C18H22O2
|
|---|---|
| Molecular Weight |
270.366085529327
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| Exact Mass |
274.187
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| CAS # |
1189950-25-1
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| Related CAS # |
Hexestrol;84-16-2
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| PubChem CID |
46781694
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
5.2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
20
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| Complexity |
235
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])(C)C(C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)C([2H])([2H])C
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| InChi Key |
PBBGSZCBWVPOOL-KHORGVISSA-N
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| InChi Code |
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/i3D2,4D2
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| Chemical Name |
4-[2,2,5,5-tetradeuterio-4-(4-hydroxyphenyl)hexan-3-yl]phenol
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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 | 3.6986 mL | 18.4932 mL | 36.9864 mL | |
| 5 mM | 0.7397 mL | 3.6986 mL | 7.3973 mL | |
| 10 mM | 0.3699 mL | 1.8493 mL | 3.6986 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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