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| Other Sizes |
| Targets |
Diethyl 3-oxopentanedioate does not have a defined pharmacological target as it is a synthetic intermediate and building block. The compound is a reactant used in the synthesis of 2-(3-benzoylthioureido)-thiophene-3-carbonitrile derivatives with antimicrobial activity. It is also used in the synthesis of novel pyrido[4,3,2-de]quinoline, isoquinolino[6,5,4,3-cde]quinoline and pyrazomycin.
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| ln Vitro |
Formamide dimethyl acetal (DMFDMA) reaction: synthesis of 1-substituted 4-ethoxycarbonyl-5-(ethoxycarbonylmethyl)pyrazoles; acetone-1,3-dicarboxylic acid diethyl ester with N,N-dimethyl in ethanol at room temperature. The Biginelli-like condensation of 2-hydroxybenzaldehyde with urea or thiourea and acetone-1,3-dicarboxylic acid dimethyl or diethyl ester, respectively, as the active methylene component, yields the unexpected product dichotomy. Diethyl 1,3-dicarboxylate, sulfonyl chloride, and thiourea are used to prepare 2-amino-4-(2-ethoxy-2-oxoethyl)thiazole-5-carboxylic acid ethyl ester (2a). Diethyl acetone-1,3-dicarboxylate and 3-chloro-3-oxo-2, 2-dimethylpropionate react to produce diethyl 2,2-diethyl-3,5-dioxopimelate.
No specific in vitro pharmacological activity data are available for Diethyl 3-oxopentanedioate as it is a synthetic intermediate. In research settings, the compound is used as a building block for synthesizing libraries of compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for Diethyl 3-oxopentanedioate as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives, including antimicrobial agents, may be evaluated in animal models.
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| Enzyme Assay |
For non-cellular assays, Diethyl 3-oxopentanedioate is characterized by standard analytical techniques including GC, HPLC, NMR, and mass spectrometry to confirm identity and purity. Purity: ≥97.0%. The compound has a boiling point of 250°C, density of 1.1269 g/cm³, and water solubility of 10 g/L at 20°C. Storage: room temperature in a cool and dark place.
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| Cell Assay |
For in vitro cell-based studies, Diethyl 3-oxopentanedioate is not typically used as a direct test compound. It is a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken.
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| Animal Protocol |
For in vivo animal studies, Diethyl 3-oxopentanedioate is not administered directly as a test compound. It is used in chemical synthesis to produce pharmaceutical candidates that are subsequently evaluated in animal models. The compound can be formulated using standard injection vehicles if required.
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| ADME/Pharmacokinetics |
Diethyl 3-oxopentanedioate has a molecular weight of 202.21 and molecular formula C₉H₁₄O₅. It has a boiling point of 250°C, density of 1.1269 g/cm³, and water solubility of 10 g/L at 20°C. Purity: ≥97.0%. Storage: room temperature in a cool and dark place.
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| Toxicity/Toxicokinetics |
Diethyl 3-oxopentanedioate is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported.
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| Additional Infomation |
Diethyl 3-oxopentanedioate (CAS 105-50-0) is also known as diethyl 1,3-acetonedicarboxylate and 3-oxoglutaric acid diethyl ester. It is a versatile organic compound serving as a key intermediate in the preparation of pharmaceuticals, agrochemicals, and fine chemicals. No clinical trials or therapeutic approvals exist.
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| Molecular Formula |
C9H14O5
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|---|---|
| Molecular Weight |
202.21
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| Exact Mass |
202.084
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| CAS # |
105-50-0
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| PubChem CID |
66045
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| Appearance |
Colorless to light yellow liquid (Density: 1.113 g/cm3)
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
250.0±0.0 °C at 760 mmHg
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| Flash Point |
86.1±0.0 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.435
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| LogP |
2.08
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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 |
8
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| Heavy Atom Count |
14
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| Complexity |
199
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(OCC)CC(CC(OCC)=O)=O
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| InChi Key |
ZSANYRMTSBBUCA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
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| Chemical Name |
diethyl 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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) |
DMSO: ≥ 100 mg/mL (~494.5 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.36 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (12.36 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (12.36 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.9454 mL | 24.7268 mL | 49.4535 mL | |
| 5 mM | 0.9891 mL | 4.9454 mL | 9.8907 mL | |
| 10 mM | 0.4945 mL | 2.4727 mL | 4.9454 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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