| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Diethyl oxalpropionate does not have a specific pharmacological target. It is primarily used as a chemical intermediate in organic synthesis and as a reference standard in chromatography. Its biochemical relevance is related to its role as a precursor in the synthesis of 2-methylcitric acid, which is involved in the metabolism of propionate.
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|---|---|
| ln Vitro |
In vitro, Diethyl oxalpropionate is used as a reagent in organic synthesis and as a benchmark in chromatographic applications. It serves as a precursor for the synthesis of 2-methylcitric acid, a metabolite of citric acid that plays a role in propionate metabolism. Its in vitro activities are limited to its chemical properties as a synthetic intermediate.
|
| ln Vivo |
In vivo, Diethyl oxalpropionate is not administered as a therapeutic agent. Its biological significance is related to its role as a precursor to 2-methylcitric acid, a metabolite involved in propionate metabolism. It is not used in vivo for pharmacological purposes.
|
| Enzyme Assay |
In vitro assays for Diethyl oxalpropionate are primarily analytical in nature. High-performance liquid chromatography (HPLC) or gas chromatography (GC) is used for the detection and quantification of the compound in chemical mixtures. It may also be used as a reference standard in method development and validation for chromatographic analysis.
|
| Cell Assay |
Diethyl oxalpropionate is not typically used in cell-based assays, as it is a chemical intermediate rather than a pharmacological agent. Cytotoxicity assays may be conducted in mammalian cell lines to assess potential toxicity if the compound is being evaluated for biological applications.
|
| Animal Protocol |
Diethyl oxalpropionate is not used in in vivo animal studies as a therapeutic agent. It may be used in toxicological studies if its safety profile is being evaluated for industrial or research applications.
|
| ADME/Pharmacokinetics |
Pharmacokinetic data for Diethyl oxalpropionate are not available, as it is not administered as a therapeutic agent. It is a chemical intermediate used in organic synthesis.
|
| Toxicity/Toxicokinetics |
Diethyl oxalpropionate is a chemical intermediate and is not intended for human consumption. Standard laboratory safety precautions should be followed when handling this compound. It may cause skin and eye irritation.
|
| References | |
| Additional Infomation |
Diethyl 2-methyl-3-oxosuccinate is an α-keto ester, β-keto ester, ethyl ester, and diester.
Diethyl oxalpropionate (CAS# 759-65-9) is a beta-keto acid derivative used as a precursor in the synthesis of 2-methylcitric acid and as an organic synthesis intermediate. It has a molecular weight of 202.20 and formula C₉H₁₄O₅. It is not a drug and has no clinical approval. |
| Molecular Formula |
C9H14O5
|
|---|---|
| Molecular Weight |
202.2045
|
| Exact Mass |
202.084
|
| CAS # |
759-65-9
|
| PubChem CID |
97750
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
249.9±0.0 °C at 760 mmHg
|
| Flash Point |
111.3±22.7 °C
|
| Vapour Pressure |
0.0±0.5 mmHg at 25°C
|
| Index of Refraction |
1.434
|
| LogP |
1.03
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
5
|
| Rotatable Bond Count |
7
|
| Heavy Atom Count |
14
|
| Complexity |
233
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])C([H])([H])[H])C(C([H])(C(C(=O)OC([H])([H])C([H])([H])[H])=O)C([H])([H])[H])=O
|
| InChi Key |
OQOCQBJWOCRPQY-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
|
| Chemical Name |
diethyl 2-methyl-3-oxobutanedioate
|
| 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 : ~100 mg/mL (~494.56 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 | 4.9456 mL | 24.7280 mL | 49.4560 mL | |
| 5 mM | 0.9891 mL | 4.9456 mL | 9.8912 mL | |
| 10 mM | 0.4946 mL | 2.4728 mL | 4.9456 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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