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| 5mg |
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| 10mg |
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4-Hydroxybenzoic acid-d4 is the deuterium-labeled form of 4-Hydroxybenzoic acid. The non-labeled 4-Hydroxybenzoic acid is a phenolic derivative of benzoic acid that exhibits antimicrobial properties, inhibiting most Gram-positive and some Gram-negative bacteria with an IC₅₀ of 160 μg/mL. The deuterated version serves as a tracer for quantitation in drug development and metabolic studies, allowing researchers to track the compound's behavior without interfering with its biological activity.
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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].
The in vitro activity of 4-Hydroxybenzoic acid-d4 is presumed to align with its non-deuterated parent compound, 4-Hydroxybenzoic acid, which is known to inhibit a broad spectrum of Gram-positive bacteria and some Gram-negative bacteria. In research settings, 4-Hydroxybenzoic acid-d4 is predominantly used as an internal standard for quantification purposes in in vitro assays, rather than as an active biological agent. |
| ln Vivo |
As an internal standard, 4-Hydroxybenzoic acid-d4 is not typically used to elicit a pharmacological response in vivo. Instead, it is employed in animal studies to accurately measure the concentration of 4-Hydroxybenzoic acid in biological samples such as plasma, urine, and tissues. This facilitates the study of the compound's pharmacokinetics and its role as an endogenous metabolite or exogenous preservative.
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| Enzyme Assay |
The primary application of 4-Hydroxybenzoic acid-d4 is as an internal standard in analytical chemistry. In a typical LC-MS/MS workflow, a known quantity of the deuterated compound is added to the biological sample (e.g., plasma, urine, or tissue homogenate). Following protein precipitation or solid-phase extraction, the sample is analyzed by LC-MS/MS. The deuterated internal standard corrects for variability in sample preparation, ionization efficiency, and matrix effects, enabling precise and accurate quantification of the non-labeled 4-hydroxybenzoic acid.
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| Cell Assay |
In cellular assays, 4-Hydroxybenzoic acid-d4 is used to quantify the intracellular concentration of 4-hydroxybenzoic acid or its metabolites. Cells are treated with 4-hydroxybenzoic acid, and the deuterated internal standard is added to the cell lysates before LC-MS/MS analysis. This method allows researchers to accurately measure drug uptake, accumulation, and metabolism in various cell lines.
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| Animal Protocol |
In animal studies, 4-Hydroxybenzoic acid-d4 is utilized as an internal standard for the quantification of 4-hydroxybenzoic acid in pharmacokinetic studies. Following administration of 4-hydroxybenzoic acid to animal models (typically rodents), blood, tissue, or urine samples are collected at various time points. The deuterated internal standard is added to these samples before LC-MS/MS analysis, allowing for the precise determination of pharmacokinetic parameters such as half-life, clearance, and bioavailability.
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| ADME/Pharmacokinetics |
As a deuterium-labeled compound, 4-Hydroxybenzoic acid-d4 possesses high chemical stability, allowing it to serve effectively as an internal standard. It is recommended to store the compound at 2-8°C for long-term stability. After three years, the compound should be re-analyzed for chemical purity before use. The compound is typically supplied as a white to off-white solid with high isotopic enrichment.
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| Toxicity/Toxicokinetics |
4-Hydroxybenzoic acid-d4 is intended for research use only and is not for therapeutic or diagnostic use in humans. Standard laboratory safety practices should be followed when handling this compound. As a stable isotope, it is non-radioactive and poses minimal radiological risk. Its toxicological profile is expected to be similar to that of 4-hydroxybenzoic acid, which is generally recognized as safe at low concentrations.
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| References |
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| Additional Infomation |
4-Hydroxybenzoic acid-d4 is a high-purity stable isotope-labeled compound used exclusively as an analytical standard. It is supplied as a white to off-white solid. Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process.
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| Molecular Formula |
C7H2D4O3
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| Molecular Weight |
142.15
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| Exact Mass |
142.056
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| CAS # |
152404-47-2
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| Related CAS # |
4-Hydroxybenzoic acid;99-96-7
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| PubChem CID |
44540358
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
336.2±25.0 °C at 760 mmHg
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| Flash Point |
171.3±19.7 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.616
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| LogP |
1.42
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
10
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| Complexity |
125
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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])O)[2H]
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| InChi Key |
FJKROLUGYXJWQN-RHQRLBAQSA-N
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| InChi Code |
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/i1D,2D,3D,4D
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| Chemical Name |
2,3,5,6-tetradeuterio-4-hydroxybenzoic 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 | 7.0348 mL | 35.1741 mL | 70.3482 mL | |
| 5 mM | 1.4070 mL | 7.0348 mL | 14.0696 mL | |
| 10 mM | 0.7035 mL | 3.5174 mL | 7.0348 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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