| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| Other Sizes |
| Targets |
(S)-(+)-Ibuprofen D3 targets the same enzymes as its unlabeled counterpart, cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2). It functions by inhibiting these enzymes, which are responsible for the conversion of arachidonic acid into prostaglandins, the key mediators of inflammation, pain, and fever. The (S)-enantiomer is the eutomer, possessing the primary pharmacological activity. The deuterium labeling provides a mass shift for analytical detection without significantly altering the compound's binding affinity or mechanism of action.
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| ln Vitro |
In vitro studies have established that (S)-(+)-Ibuprofen inhibits COX-1 and COX-2 activities with IC50 values of 2.1 μM and 1.6 μM, respectively. (S)-(+)-Ibuprofen demonstrates analgesic, anti-inflammatory, and antipyretic effects. As a deuterated analog, (S)-(+)-Ibuprofen D3 is used in vitro primarily as an analytical standard to ensure accurate quantification of the parent drug in complex biological samples, facilitating research into its metabolism and pharmacokinetics.
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| ln Vivo |
(S)-(+)-Ibuprofen is the active S-enantiomer responsible for the therapeutic effects of ibuprofen, with well-documented in vivo analgesic, anti-inflammatory, and antipyretic activity. (S)-(+)-Ibuprofen D3, as a labeled form, serves as a critical tool in in vivo pharmacokinetic studies. It can be co-administered with unlabeled drug to accurately track absorption, distribution, metabolism, and excretion (ADME) profiles using LC-MS/MS, providing essential data for drug development and bioequivalence studies.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cell) assays for (S)-(+)-Ibuprofen D3 typically involve COX-1 and COX-2 inhibition studies using purified recombinant enzymes. The enzyme is incubated with increasing concentrations of the compound (0.01-100 μM) and a substrate (e.g., arachidonic acid) in assay buffer. Prostaglandin production is measured by ELISA or by quantifying oxygen consumption. IC50 values are calculated from dose-response curves. The compound may also be used as a non-radioactive internal standard in LC-MS/MS methods for method validation, where it is spiked into control matrices to generate calibration curves.
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| Cell Assay |
For in vitro cell-based assays, cells expressing COX-1 or COX-2 are cultured and treated with (S)-(+)-Ibuprofen D3 at concentrations ranging from 0.1-100 μM. COX inhibition is assessed by measuring prostaglandin E2 (PGE2) production in culture supernatants by ELISA. Cell viability is assessed by standard assays like MTT. However, its primary use is as an analytical internal standard in LC-MS/MS assays for quantifying ibuprofen and its metabolites in biological samples. Cells are lysed, and the deuterated compound is used to correct for matrix effects and extraction efficiency.
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| Animal Protocol |
In vivo animal studies using (S)-(+)-Ibuprofen D3 are primarily pharmacokinetic. The compound is administered orally or intravenously to rodents, and blood samples are collected at predetermined time points. Plasma concentrations of both labeled and unlabeled ibuprofen are analyzed by LC-MS/MS using the D3 compound as the internal standard. Pharmacodynamic effects can be evaluated in models of inflammation (e.g., carrageenan-induced paw edema) where the compound serves as a tracer to correlate drug exposure with efficacy.
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| ADME/Pharmacokinetics |
(S)-(+)-Ibuprofen D3 (CAS: 1329643-44-8) has a molecular weight of 209.30 g/mol and a molecular formula of C13H15D3O2. It is soluble in DMSO and is typically stored as a powder at -20°C for up to 3 years or in solvent at -80°C for up to 6 months. Pharmacokinetic properties mirror those of ibuprofen, with rapid absorption, high protein binding, and metabolism primarily via CYP2C9. The D3 label provides a +3 Da mass shift for unambiguous MS resolution.
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| Toxicity/Toxicokinetics |
As a deuterium-labeled analog of the active enantiomer of an approved drug, (S)-(+)-Ibuprofen D3 is expected to have a similar toxicity profile to ibuprofen, though formal toxicology studies are typically not performed on the labeled compound. Ibuprofen is generally well-tolerated; common side effects include gastrointestinal disturbances. At high doses, it can cause renal and hepatic toxicity. The compound is used in very small quantities as an analytical standard and does not pose significant toxicity risks under normal handling conditions.
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| References | |
| Additional Infomation |
(S)-(+)-Ibuprofen D3 is a high-purity (≥98%) deuterium-labeled analog of the active S-enantiomer of ibuprofen. It is also known as Dexibuprofen D3. The compound is intended for research and analytical use only, not for human therapeutic use. It is a critical reagent for pharmaceutical research, enabling accurate quantification of ibuprofen in biological samples for pharmacokinetic, metabolic, and bioanalytical studies.
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| Molecular Formula |
C13H15D3O2
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|---|---|
| Molecular Weight |
209.299
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| Exact Mass |
209.149
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| CAS # |
1329643-44-8
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| Related CAS # |
Ibuprofen;15687-27-1;(S)-(+)-Ibuprofen;51146-56-6;(R)-(-)-Ibuprofen;51146-57-7;Ibuprofen sodium;31121-93-4;Ibuprofen-d3;121662-14-4
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| PubChem CID |
59014963
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| Appearance |
White to off-white solid powder
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
319.6±11.0 °C at 760 mmHg
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| Flash Point |
216.7±14.4 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.519
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| LogP |
3.72
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
15
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| Complexity |
203
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| Defined Atom Stereocenter Count |
1
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| SMILES |
[2H]C([2H])([2H])[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
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| InChi Key |
HEFNNWSXXWATRW-PCXQMPHHSA-N
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| InChi Code |
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3D3
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| Chemical Name |
(2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
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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 | 4.7778 mL | 23.8892 mL | 47.7783 mL | |
| 5 mM | 0.9556 mL | 4.7778 mL | 9.5557 mL | |
| 10 mM | 0.4778 mL | 2.3889 mL | 4.7778 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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