| Size | Price | Stock | Qty |
|---|---|---|---|
| 250mg |
|
||
| 500mg |
|
||
| Other Sizes |
| Targets |
Benzoic acid-d5 does not have a biological target. It is an isotopically labeled compound used as a probe to explore metabolic pathways and study the complex structures and dynamics of proteins and enzymes. The deuterium atoms provide a mass shift that can be detected by mass spectrometry, allowing for the tracing of the compound through metabolic pathways.
|
|---|---|
| ln Vitro |
In the process of developing new drugs, stable heavy isotopes of carbon, hydrogen, and other elements have been added to pharmacological molecules, mostly as quantitative tracers. Due to its potential effects on medication pharmacokinetics and metabolic properties, deuteration is a matter for worry [1]. Human serum IgG (hIgG) glycopeptides can be labeled and measured using benzoic acid-d5 [3].
In vitro, Benzoic acid-d5 is used as a stable isotope-labeled internal standard for analytical methods, particularly in mass spectrometry-based quantification of benzoic acid and related compounds. Specific biological activity data are not applicable as it is an analytical reagent rather than a pharmacologically active compound. |
| ln Vivo |
In vivo applications of Benzoic acid-d5 are limited to its use as a tracer in metabolic studies. The deuterated compound can be administered to animals to study the metabolism and pharmacokinetics of benzoic acid and its derivatives. Specific in vivo data are not provided in the available sources.
|
| Enzyme Assay |
A cell-free assay for Benzoic acid-d5 is not applicable as it is not an enzyme inhibitor or receptor ligand. Its primary use is as an analytical standard in mass spectrometry. The compound's isotopic purity (≥99 atom % D) can be confirmed by mass spectrometry.
|
| Cell Assay |
Cellular experiments with Benzoic acid-d5 are not typical, as it is primarily used as an analytical standard. It can be used in cell culture studies to trace metabolic pathways involving benzoic acid.
|
| Animal Protocol |
In vivo animal experiments for Benzoic acid-d5 would involve administering the compound to animals and analyzing biological samples by mass spectrometry to study metabolism. Specific protocols are not detailed in the available sources.
|
| ADME/Pharmacokinetics |
Benzoic acid-d5 has a molecular formula of C7HD5O2 and a molecular weight of 127.15. It is a white crystalline solid with a purity of ≥99 atom % D. Specific pharmacokinetic parameters are not applicable as it is an analytical standard rather than a therapeutic drug.
|
| Toxicity/Toxicokinetics |
Toxicity data for Benzoic acid-d5 are not provided in the available sources. As a deuterated compound, it is expected to have a similar safety profile to benzoic acid, which is generally recognized as safe at low concentrations. The compound is intended for research use only and not for human consumption.
|
| References |
|
| Additional Infomation |
Benzoic acid-d5 (CAS: 1079-02-3) is a deuterated form of benzoic acid. It is also known as benzoic acid-2,3,4,5,6-d5. The compound has a molecular formula of C7HD5O2 and a molecular weight of 127.15. It is used as a stable isotope-labeled internal standard in pharmaceutical, biochemical, and environmental research. It is not a therapeutic drug and is strictly for research purposes.
|
| Molecular Formula |
C7H6O2
|
|---|---|
| Molecular Weight |
122.12134
|
| Exact Mass |
127.068
|
| CAS # |
1079-02-3
|
| Related CAS # |
Benzoic acid;65-85-0;Benzoic acid lithium;553-54-8;Benzoic acid-13C6;125945-98-4;Benzoic-3,5 Acid-d2;37960-84-2;Benzoic acid-13C;3880-99-7
|
| PubChem CID |
71603
|
| Appearance |
White to off-white solid powder
|
| Density |
1.2±0.1 g/cm3
|
| Boiling Point |
249.3±9.0 °C at 760 mmHg
|
| Melting Point |
121-125ºC(lit.)
|
| Flash Point |
121.1±0.0 °C
|
| Vapour Pressure |
0.0±0.5 mmHg at 25°C
|
| Index of Refraction |
1.564
|
| LogP |
1.89
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
9
|
| Complexity |
104
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)O)[2H])[2H]
|
| InChi Key |
WPYMKLBDIGXBTP-RALIUCGRSA-N
|
| InChi Code |
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D
|
| Chemical Name |
2,3,4,5,6-pentadeuteriobenzoic acid
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~983.09 mM)
|
|---|---|
| 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 | 8.1887 mL | 40.9433 mL | 81.8867 mL | |
| 5 mM | 1.6377 mL | 8.1887 mL | 16.3773 mL | |
| 10 mM | 0.8189 mL | 4.0943 mL | 8.1887 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
Copyright 2020 InvivoChem LLC | All Rights Reserved
