| Size | Price | Stock | Qty |
|---|---|---|---|
| 500mg |
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| Other Sizes |
| Targets |
As a deuterium-labeled compound, 2251781-83-4 does not have a direct biological target. Its utility lies in its role as a stable isotope-labeled tracer for quantitative analysis in drug development and metabolic studies. Deuterium labeling allows for tracking of the compound or its metabolites in biological systems using mass spectrometry. This compound is used as an analytical standard and tracer in pharmaceutical research.
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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].
As a stable isotope-labeled compound, 2251781-83-4 does not have direct in vitro biological activity. Its value is as an analytical standard and tracer for quantitative studies. The compound is used in mass spectrometry-based assays to track the fate of the non-deuterated compound in biological systems. |
| ln Vivo |
As a stable isotope-labeled compound, 2251781-83-4 does not have in vivo biological activity. Its value is as an analytical standard and tracer. The compound is used in pharmacokinetic and metabolic studies to track the deuterated compound or its metabolites.
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| Enzyme Assay |
In vitro analytical assays using 2251781-83-4 involve mass spectrometry-based quantification. The compound is used as an internal standard or tracer in LC-MS/MS methods to quantify the non-deuterated compound in biological samples.
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| Cell Assay |
Cell culture experiments using 2251781-83-4 are limited. The compound may be used in cell-based assays to study the uptake and metabolism of the deuterated compound, but specific protocols are not extensively documented.
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| Animal Protocol |
In vivo animal experiments using 2251781-83-4 involve administration of the deuterated compound to study its pharmacokinetics and metabolism. The compound is used as a tracer to track the distribution and elimination of the compound in animals.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2251781-83-4 are studied using the deuterated compound as a tracer. The compound has molecular weight 351.38 and molecular formula C14H8D3F3O3S2. Storage: appropriately. Specific PK parameters depend on the non-deuterated compound being studied.
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| Toxicity/Toxicokinetics |
Safety and toxicology data for 2251781-83-4 are limited. As a deuterium-labeled compound, it is expected to have similar safety profile to the non-deuterated compound. The compound is for research use only and is not for human therapeutic use. Standard laboratory safety precautions should be followed.
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| References | |
| Additional Infomation |
2251781-83-4 has CAS number 2251781-83-4, molecular formula C14H8D3F3O3S2, and molecular weight 351.38. It is 5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate-d3, a deuterium-labeled compound. It is used as a quantitative tracer in drug development. Purity: ≥95%. Not for human use; for research purposes only.
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| Molecular Formula |
C14H11F3O3S2
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|---|---|
| Molecular Weight |
351.38
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| Exact Mass |
351.029
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| CAS # |
2251781-83-4
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| PubChem CID |
164886683
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
22
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| Complexity |
336
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=CC2C3=CC=CC=C3[S+](C([2H])([2H])[2H])C1=2.S(C(F)(F)F)([O-])(=O)=O
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| InChi Key |
ROHWBLNJJVPWCN-NIIDSAIPSA-M
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| InChi Code |
InChI=1S/C13H11S.CHF3O3S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1/i1D3;
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| Chemical Name |
5-(trideuteriomethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate
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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 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)
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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 | 2.8459 mL | 14.2296 mL | 28.4592 mL | |
| 5 mM | 0.5692 mL | 2.8459 mL | 5.6918 mL | |
| 10 mM | 0.2846 mL | 1.4230 mL | 2.8459 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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