| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
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| Other Sizes |
| Targets |
Ethyl 3-oxopentanoate does not have a defined pharmacological target of its own, as it is a synthetic intermediate. As a β-keto ester, it is a versatile building block for the synthesis of various biologically active compounds. The compound's β-keto ester functionality enables a wide range of transformations, including condensation, reduction, and nucleophilic addition reactions, making it valuable in drug discovery.
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|---|---|
| ln Vitro |
In study pertaining to life sciences, ethyl propanoylacetate is a biochemical reagent that can be utilized as an organic substance or biological material.
In vitro, ethyl 3-oxopentanoate is primarily used as a chemical reagent and synthetic intermediate. It is a critical C5 β-keto ester intermediate for chiral synthesis and drug development. The compound is used in the synthesis of various pharmaceutical compounds that are subsequently tested in in vitro assays. As a β-keto ester, it is a common building block for the construction of drug-like molecules. |
| ln Vivo |
In vivo activity data for ethyl 3-oxopentanoate 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 its β-keto ester scaffold.
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| Enzyme Assay |
For in vitro chemical synthesis, ethyl 3-oxopentanoate is used as a building block for the preparation of various compounds. The β-keto ester functionality enables a wide range of transformations, including Knoevenagel condensation, Michael addition, and reduction reactions. Standard protocols involve reacting the compound with appropriate reagents under controlled conditions to introduce various functional groups and build complex molecular architectures.
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| Cell Assay |
For in vitro cell-based experiments, ethyl 3-oxopentanoate 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 in appropriate cell culture medium.
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| Animal Protocol |
In vivo animal studies using ethyl 3-oxopentanoate 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 ethyl 3-oxopentanoate as a standalone compound are not characterized in the literature. The compound has a molecular weight of 144.17 g/mol, which is within the favorable range for oral bioavailability. The ester group may be subject to hydrolysis by esterases. The compound has a density of 1.01 g/mL and a refractive index of 1.4220. Empirical pharmacokinetic data are not available.
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| Toxicity/Toxicokinetics |
Ethyl 3-oxopentanoate is a research chemical and should be handled with appropriate laboratory safety precautions. As an ester, it may cause skin and eye irritation. The compound should be stored under appropriate conditions. 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 |
Ethyl 3-oxopentanoate (Ethyl propionylacetate, CAS 4949-44-4) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a critical C5 β-keto ester intermediate for chiral synthesis and drug development. No clinical trials or approved therapeutic indications exist for this compound.
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| Molecular Formula |
C7H12O3
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|---|---|
| Molecular Weight |
144.17
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| Exact Mass |
144.078
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| CAS # |
4949-44-4
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| PubChem CID |
78656
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| Appearance |
Colorless to light yellow liquid（Density：1.012 g/cm3）
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
193.0±8.0 °C at 760 mmHg
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| Flash Point |
77.8±0.0 °C
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| Vapour Pressure |
0.5±0.4 mmHg at 25°C
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| Index of Refraction |
1.416
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| LogP |
1.25
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
10
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| Complexity |
129
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])C([H])([H])[H])C(C([H])([H])C(C([H])([H])C([H])([H])[H])=O)=O
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| InChi Key |
UDRCONFHWYGWFI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
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| Chemical Name |
ethyl 3-oxopentanoate
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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 | 6.9363 mL | 34.6813 mL | 69.3626 mL | |
| 5 mM | 1.3873 mL | 6.9363 mL | 13.8725 mL | |
| 10 mM | 0.6936 mL | 3.4681 mL | 6.9363 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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