| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| 500g |
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| Other Sizes |
| Targets |
Dimethyl acetone-1,3-dicarboxylate does not have a defined pharmacological target of its own, as it is a synthetic intermediate and biochemical reagent. It is used as a building block in organic synthesis for the preparation of various compounds. The dicarboxylate ester functionality provides handles for further derivatization in medicinal chemistry.
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|---|---|
| ln Vitro |
In vitro, Dimethyl acetone-1,3-dicarboxylate is primarily used as a chemical reagent and synthetic intermediate. It is a biochemical reagent that can be used as a biological material or organic compound for life science related research. The compound is used in the synthesis of various pharmaceutical compounds that are subsequently tested in in vitro assays. As a dicarboxylate ester, it is a common building block for the construction of drug-like molecules.
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| ln Vivo |
In vivo activity data for Dimethyl acetone-1,3-dicarboxylate itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a precursor used in the synthesis of drug candidates that are subsequently evaluated in animal models. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from it.
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| Enzyme Assay |
For in vitro enzyme/receptor binding studies, Dimethyl acetone-1,3-dicarboxylate is not typically evaluated as a test compound itself. Instead, it serves as a reagent for the synthesis of test compounds. The compound's properties include a molecular weight of 174.15 g/mol, a density of 1.202 g/cm³, and appearance as a colorless to light yellow liquid. The ester groups provide handles for hydrolysis and further derivatization.
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| Cell Assay |
For in vitro cell-based experiments, Dimethyl acetone-1,3-dicarboxylate is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO and diluting to working concentrations.
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| Animal Protocol |
In vivo animal studies using Dimethyl acetone-1,3-dicarboxylate are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For pharmaceutical candidates derived from this building block, efficacy studies would typically be performed in mouse models of the relevant disease. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with appropriate pharmacokinetic and pharmacodynamic endpoints.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Dimethyl acetone-1,3-dicarboxylate as a standalone compound are not characterized in the literature. The compound has a molecular weight of 174.15 g/mol, which is within the favorable range for oral bioavailability. The density is 1.202 g/cm³ and the compound should be stored at 2-8°C. Empirical pharmacokinetic data are not available for this intermediate compound.
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| Toxicity/Toxicokinetics |
Dimethyl acetone-1,3-dicarboxylate is a research chemical and should be handled with appropriate laboratory safety precautions. As an ester, it may pose risks of skin and eye irritation. The compound should be stored at 2-8°C. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment and working in a fume hood.
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| Additional Infomation |
4(R),8-Dimethyl-trans-2-nonenoyl-CoA is an oxocarboxylic acid.
Dimethyl acetone-1,3-dicarboxylate (Dimethyl-3-oxoglutarate, CAS 1830-54-2) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a biochemical reagent and building block for organic synthesis. The compound is also known as dimethyl 1,3-acetonedicarboxylate and dimethyl 3-oxoglutarate. It is used in the synthesis of various pharmaceutical compounds. No clinical trials or approved indications exist for this compound. |
| Molecular Formula |
C7H10O5
|
|---|---|
| Molecular Weight |
174.15
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| Exact Mass |
174.052
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| CAS # |
1830-54-2
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| PubChem CID |
74591
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| Appearance |
Colorless to light yellow liquid（Density：1.202 g/cm³）
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
262.1±0.0 °C at 760 mmHg
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| Melting Point |
16-17°C
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| Flash Point |
86.8±20.4 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.427
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| LogP |
1.02
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
6
|
| Heavy Atom Count |
12
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| Complexity |
176
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])[H])C(C([H])([H])C(C([H])([H])C(=O)OC([H])([H])[H])=O)=O
|
| InChi Key |
RNJOKCPFLQMDEC-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
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| Chemical Name |
dimethyl 3-oxopentanedioate
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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 | 5.7422 mL | 28.7109 mL | 57.4218 mL | |
| 5 mM | 1.1484 mL | 5.7422 mL | 11.4844 mL | |
| 10 mM | 0.5742 mL | 2.8711 mL | 5.7422 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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