| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| Other Sizes |
| Targets |
Terephthalic acid-d4 does not have a specific pharmacological target as it is a stable isotope-labeled internal standard rather than a therapeutic drug. Terephthalic acid itself is an industrial chemical and PET precursor, not a bioactive compound with defined molecular targets. The deuterated form is used as an analytical standard for the quantification of terephthalic acid and related phthalates in environmental and biological samples.
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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].
In vitro activity of Terephthalic acid-d4 is not evaluated as a bioactive compound. Its utility lies in its role as an internal standard for mass spectrometry-based quantification of terephthalic acid and phthalate metabolites. It is used in analytical method development to accurately measure terephthalic acid levels in environmental samples, food packaging materials, and biological fluids. Its "activity" is reflected in its performance as an analytical standard. |
| ln Vivo |
In vivo, Terephthalic acid-d4 is not administered as a therapeutic agent. It is used as an internal standard in research studies to quantify terephthalic acid and related compounds in biological samples. Terephthalic acid itself is a raw material for polyester production and is not a drug. The deuterated compound ensures accurate measurement by compensating for matrix effects and variations in sample preparation and instrument performance in LC-MS/MS analysis.
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| Enzyme Assay |
In vitro enzyme assays with Terephthalic acid-d4 typically involve using the compound as an internal standard in assays that measure the activity of enzymes involved in phthalate metabolism. The deuterated standard is added to samples to control for extraction efficiency and ionization suppression in mass spectrometry analysis. Standard protocols involve spiking samples with a known amount of the deuterated standard, processing the samples, and analyzing by LC-MS/MS.
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| Cell Assay |
Terephthalic acid-d4 is not typically used in cell culture experiments as a bioactive compound. However, it may be employed as an internal standard in cell-based studies investigating phthalate metabolism or toxicity. Cells are treated with phthalates or terephthalic acid, and the deuterated standard is used to quantify these compounds in cell lysates or culture media by LC-MS/MS. Its role is strictly analytical rather than biological.
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| Animal Protocol |
In vivo animal experiments with Terephthalic acid-d4 typically involve using the compound as an internal standard in toxicokinetic or metabolism studies of terephthalic acid and related phthalates. Animals are exposed to phthalates or terephthalic acid, and blood, urine, and tissue samples are collected. The deuterated standard is added to samples to quantify terephthalic acid and its metabolites by LC-MS/MS.
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| ADME/Pharmacokinetics |
The pharmacokinetic (PK) properties of Terephthalic acid-d4 are relevant to its use as an internal standard. The deuterated compound has essentially identical physicochemical properties to the unlabeled terephthalic acid, making it an ideal internal standard for PK studies of terephthalic acid metabolism. It co-elutes with the analyte during chromatography and has similar ionization efficiency in mass spectrometry, allowing for accurate quantification.
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| Toxicity/Toxicokinetics |
Terephthalic acid-d4 has a low toxicity profile consistent with its use as an analytical standard. Terephthalic acid itself is an industrial chemical with low acute toxicity. The deuterium label does not introduce additional toxicity. Standard laboratory safety practices are sufficient for handling. It is not classified as a hazardous substance for research use.
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| References |
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| Additional Infomation |
Terephthalic acid-d4 is a deuterated form of terephthalic acid used as an analytical reference standard. It is a stable isotope-labeled compound used in various scientific research fields including environmental monitoring, food safety testing, and metabolomics. The compound is not a drug and has no therapeutic indications. It is available for laboratory research use only as an internal standard for the quantification of terephthalic acid and phthalate metabolites by GC-MS or LC-MS.
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| Molecular Formula |
C8H2D4O4
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|---|---|
| Molecular Weight |
170.16
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| Exact Mass |
166.026
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| CAS # |
60088-54-2
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| Related CAS # |
Terephthalic acid;100-21-0
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| PubChem CID |
108885
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| Appearance |
White to off-white solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
392.4±25.0 °C at 760 mmHg
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| Melting Point |
>300ºC(lit.)
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| Flash Point |
205.3±19.7 °C
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| Vapour Pressure |
0.0±1.0 mmHg at 25°C
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| Index of Refraction |
1.618
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| LogP |
2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
169
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])C(=O)O)[2H]
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| InChi Key |
KKEYFWRCBNTPAC-RHQRLBAQSA-N
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| InChi Code |
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
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| Chemical Name |
2,3,5,6-tetradeuterioterephthalic 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) |
DMSO: ~100 mg/mL (~587.7 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.69 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (14.69 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (14.69 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.8768 mL | 29.3841 mL | 58.7682 mL | |
| 5 mM | 1.1754 mL | 5.8768 mL | 11.7536 mL | |
| 10 mM | 0.5877 mL | 2.9384 mL | 5.8768 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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