| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
N/A (Deuterated internal standard)
|
|---|---|
| ln Vitro |
The compound is an isotopically labeled metabolite used as an analytical standard. Deuterium substitution provides a mass shift of +7 Da relative to the non-deuterated analyte, enabling precise LC-MS/MS quantification of urinary 2-methylhippuric acid, a biomarker for xylene exposure.
|
| ln Vivo |
Not applicable - This compound is an analytical reference material. It has no intrinsic in vivo activity beyond its use for monitoring xylene exposure in occupational and environmental health studies. The parent analyte (2-methylhippuric acid) is a detoxification metabolite of xylene.
|
| Enzyme Assay |
Not applicable. The compound is characterized by isotopic enrichment (typically 99.4% deuterium), purity (>99% by HPLC), and mass spectrometry fragmentation patterns. It serves as a reference in method validation rather than an active biochemical.
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| Cell Assay |
Not applicable. In method validation studies, urine samples are spiked with known concentrations of both labeled internal standard and unlabeled analyte. After dilution and centrifugation, samples are analyzed by LC-MS/MS to construct calibration curves and evaluate assay accuracy and precision.
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| Animal Protocol |
Not applicable. Animal studies are not conducted with this compound because it is an analytical internal standard. The unlabeled metabolite, 2-methylhippuric acid, is measured in urine from animal exposure studies to assess xylene metabolism and clearance.
|
| ADME/Pharmacokinetics |
As an internal standard, the compound is not evaluated for PK. The PK of the unlabeled analyte (2-methylhippuric acid) reflects the metabolism and elimination of the parent compound xylene, which is rapidly metabolized and excreted in urine.
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| Toxicity/Toxicokinetics |
Handling requires standard laboratory chemical safety protocols. The compound has minimal toxicity at the trace amounts used for analytical purposes. Toxicology of the unlabeled parent compound, xylene, includes central nervous system depression and respiratory irritation.
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| References |
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| Additional Infomation |
This compound is an analytical reference material for LC-MS/MS method development and environmental monitoring. It is not a drug, has no pharmacological activity, and is not intended for human consumption.
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| Molecular Formula |
C10H4D7NO3
|
|---|---|
| Molecular Weight |
200.24
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| Exact Mass |
200.117
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| CAS # |
1216430-90-8
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| Related CAS # |
2-(2-Methylbenzamido)acetic acid;42013-20-7
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| PubChem CID |
46782262
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
419.2±38.0 °C at 760 mmHg
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| Flash Point |
207.3±26.8 °C
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| Vapour Pressure |
0.0±1.0 mmHg at 25°C
|
| Index of Refraction |
1.561
|
| LogP |
0.77
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
|
| Heavy Atom Count |
14
|
| Complexity |
227
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
[2H]C1=C(C(=C(C(=C1[2H])C(=O)NCC(=O)O)C([2H])([2H])[2H])[2H])[2H]
|
| InChi Key |
YOEBAVRJHRCKRE-AAYPNNLASA-N
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| InChi Code |
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)/i1D3,2D,3D,4D,5D
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| Chemical Name |
2-[[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzoyl]amino]acetic acid
|
| 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)
|
| 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 | 4.9940 mL | 24.9700 mL | 49.9401 mL | |
| 5 mM | 0.9988 mL | 4.9940 mL | 9.9880 mL | |
| 10 mM | 0.4994 mL | 2.4970 mL | 4.9940 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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