| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| Other Sizes |
| Targets |
There is no specific biological target for this compound. The unlabeled parent compound is a metabolite of certain phthalate diesters, which are known to have endocrine-disrupting properties. The deuterated analog is an analytical standard for quantifying these metabolites in urine or serum to assess exposure to plasticizers.
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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 for this compound. It is an analytical standard used exclusively for quantifying phthalate metabolites. In vitro studies of phthalates involve exposing cells (e.g., testicular cells) to unlabeled phthalates; the deuterated standard is then used to quantify the amount of phthalate that has entered the cells. |
| ln Vivo |
There is no specific in vivo activity for this compound. Animal studies on the unlabeled parent phthalate diesters aim to understand their reproductive and developmental toxicities. The deuterated standard is used as an analytical tool to measure the concentration of the monoester metabolite in animal serum or urine samples from such studies.
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| Enzyme Assay |
2-(((7-Methyloctyl)oxy)carbonyl)benzoic acid-d4 is not used in standard enzyme binding assays. A typical analytical protocol involves preparing a solution of the deuterated standard in an organic solvent like methanol or acetonitrile. It is then spiked into calibration standards, quality control samples, and unknowns to correct for matrix effects and extraction losses during LC-MS/MS analysis.
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| Cell Assay |
This compound is not used in cell-based experiments for its own biological activity. It would be applied as an internal standard in a study where cells are exposed to unlabeled phthalate diesters. The deuterated standard would be added to cell lysates to quantify the amount of the monoester metabolite formed by the cells.
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| Animal Protocol |
In an animal exposure study, rodents are orally dosed with unlabeled phthalate diesters (e.g., DiNP). Urine or blood samples are collected. A known amount of the deuterated internal standard (e.g., 2-(((7-Methyloctyl)oxy)carbonyl)benzoic acid-d4) is added to the samples. The concentration of the specific monoester metabolite is then determined by LC-MS/MS.
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| ADME/Pharmacokinetics |
As an analytical standard, this compound is not used to determine its own PK properties. It is formulated as a solution in a suitable organic solvent (e.g., acetonitrile or methanol). Stock solutions are typically stored at -20degC. Analytical working solutions are prepared fresh by diluting the stock solution with methanol or water.
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| Toxicity/Toxicokinetics |
General toxicity for this labeled standard is not of concern as it is used in minute, trace analytical amounts. The unlabeled parent phthalate plasticizers are known endocrine disruptors. However, as an analytical standard, standard chemical safety precautions (gloves, lab coat) should be used when handling the powder.
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| References | |
| Additional Infomation |
Phthalate monoesters are primary biomarkers for human exposure to phthalate plasticizers, which are found in many consumer products. The d4 label ensures that the internal standard is chemically identical to the analyte but is easily distinguished by mass spectrometry, allowing for highly accurate exposure assessment studies. This product is for research use only.
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| Molecular Formula |
C17H20D4O4
|
|---|---|
| Molecular Weight |
296.39
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| Exact Mass |
296.192
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| CAS # |
1332965-96-4
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| PubChem CID |
71313675
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
421.9±28.0 °C at 760 mmHg
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| Flash Point |
146.5±17.5 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.514
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| LogP |
5.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
21
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| Complexity |
325
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(CCCCCCOC(C1=C([2H])C([2H])=C([2H])C([2H])=C1C(=O)O)=O)C
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| InChi Key |
RNCMBSSLYOAVRT-NWUDIVGLSA-N
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| InChi Code |
InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)/i6D,7D,10D,11D
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| Chemical Name |
2,3,4,5-tetradeuterio-6-(7-methyloctoxycarbonyl)benzoic 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 | 3.3739 mL | 16.8697 mL | 33.7393 mL | |
| 5 mM | 0.6748 mL | 3.3739 mL | 6.7479 mL | |
| 10 mM | 0.3374 mL | 1.6870 mL | 3.3739 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.
Products are for research use only; We do not sell to patients
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