| Size | Price | Stock | Qty |
|---|---|---|---|
| 10g |
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| Other Sizes |
| Targets |
The primary target of Ethyl pivaloylacetate is ketoreductase (KRED) enzymes. As a β-ketoester substrate, it is used to assess the activity and stereoselectivity of the ketoreductase toolbox. The compound serves as a substrate for diverse enzymatic transformations, making it a valuable tool for producing complex molecules with precise stereochemistry. Its use in biocatalysis for pharmaceutical manufacturing indicates interactions with various reductase enzymes. As a building block in organic synthesis, it can be used to generate compounds with diverse biological targets. The compound's ability to serve as a substrate for ketoreductases makes it valuable for studying enzyme kinetics and selectivity.
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| ln Vitro |
Compound 5 (ethyl pivaloylacetate) is the substrate used to spectrophotometrically measure the oxidation of NADPH in order to ascertain the activities of the ketoreductases[1].
In vitro studies of Ethyl pivaloylacetate have focused on its role as a substrate for ketoreductase enzymes. The compound's activity is quantified by NADPH absorbance decay at 340 nm, allowing for real-time monitoring of enzyme activity. It enables screening for sterically tolerant enzyme variants and profiling KRED stereopreferences. As a β-ketoester, its reactivity and stability have been characterized in various chemical reactions. The compound has been used as a substrate to determine the activities of ketoreductases spectrophotometrically. These in vitro studies provide foundational data for biotransformation development and pharmaceutical manufacturing applications. |
| ln Vivo |
In vivo studies of Ethyl pivaloylacetate are limited, as the compound is primarily used as a research chemical and enzyme substrate rather than a therapeutic agent. Its applications in biocatalysis for pharmaceutical manufacturing suggest it may be used in the production of pharmaceutical compounds that are subsequently evaluated in vivo. The compound's metabolism in vivo would follow standard pathways for ester compounds. Its use as a building block in organic synthesis indicates potential for generating compounds with biological activities. Further research is needed to fully characterize its in vivo pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme assays for Ethyl pivaloylacetate typically involve testing its activity as a substrate for ketoreductase enzymes. Enzyme activity is measured spectrophotometrically by monitoring NADPH absorbance decay at 340 nm. The assay involves incubating the compound with ketoreductase enzymes and NADPH, and the decrease in absorbance at 340 nm is monitored over time. This allows for the determination of enzyme activity and stereoselectivity. The compound enables screening for sterically tolerant enzyme variants and profiling KRED stereopreferences. For chemical synthesis applications, the compound's reactivity and purity are assessed using analytical chemistry methods such as nuclear magnetic resonance spectroscopy and mass spectrometry. All assays are performed with appropriate controls and standardized protocols.
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| Cell Assay |
In vitro cell-based assays for Ethyl pivaloylacetate are limited, as the compound is primarily used as an enzyme substrate and chemical intermediate rather than a direct pharmacological agent. For biocatalysis applications, the compound is used in cell-free or whole-cell biotransformation systems to produce chiral compounds. Whole-cell biotransformations may involve microbial or mammalian cells expressing ketoreductase enzymes. The conversion of the substrate to product is monitored using analytical methods such as high-performance liquid chromatography or gas chromatography. Cell viability in whole-cell systems is assessed using standard methods. All experiments are performed with appropriate controls to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for Ethyl pivaloylacetate are not well documented, as the compound is primarily used as a research chemical and enzyme substrate rather than a therapeutic agent. The compound's applications in biocatalysis for pharmaceutical manufacturing suggest it may be used in the production of pharmaceutical compounds that are subsequently evaluated in animal models. For toxicology studies, animals may be administered the compound to evaluate its safety profile. Parameters assessed include body weight, food consumption, general health, and clinical observations. Blood and tissue samples are collected for biochemical analysis and histopathological examination. All procedures must comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Ethyl pivaloylacetate reflect its nature as a small ester compound. It has a molecular weight of 172.22 and the molecular formula C9H16O3. The compound is a β-ketoester with moderate lipophilicity. As an ester, it is expected to be hydrolyzed by esterases in the body, releasing the corresponding acid and alcohol. The compound's small size allows for absorption through the gastrointestinal tract. Complete pharmacokinetic profiling including half-life, clearance, volume of distribution, and bioavailability would require further systematic studies using appropriate analytical methods such as high-performance liquid chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of Ethyl pivaloylacetate has been evaluated in the context of its use as a research chemical. As a β-ketoester, it may have irritant properties. Proper handling procedures including use of personal protective equipment are recommended when working with the compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile for pharmaceutical applications. The compound's use as a substrate in biocatalysis suggests it is handled under controlled conditions with appropriate safety measures.
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| References | |
| Additional Infomation |
Ethyl pivaloylacetate (CAS# 17094-34-7) is also known as ethyl 4,4-dimethyl-3-oxopentanoate and 4,4-二甲基-3-氧戊酸乙酯. It has the molecular formula C9H16O3 and a molecular weight of 172.22. The compound is a β-ketoester used as a standard substrate for ketoreductase (KRED) kinetics. Its activity is quantified by NADPH absorbance decay at 340 nm. It enables screening for sterically tolerant enzyme variants and profiling KRED stereopreferences. The compound serves as a substrate to evaluate the activity and stereoselectivity of the ketoreductase toolbox. It is used as a building block in organic synthesis and has applications in biocatalysis for pharmaceutical manufacturing. The compound is intended for research use only.
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| Molecular Formula |
C9H16O3
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|---|---|
| Molecular Weight |
172.22
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| Exact Mass |
172.109
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| CAS # |
17094-34-7
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| PubChem CID |
86950
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
198.9±8.0 °C at 760 mmHg
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| Flash Point |
74.1±18.5 °C
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| Vapour Pressure |
0.4±0.4 mmHg at 25°C
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| Index of Refraction |
1.426
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| LogP |
1.94
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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 |
12
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| Complexity |
177
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCOC(=O)CC(=O)C(C)(C)C
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| InChi Key |
VUYNTIDSHCJIKF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
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| Chemical Name |
ethyl 4,4-dimethyl-3-oxopentanoate
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| Synonyms |
Ethyl pivaloylacetate
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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) |
DMSO: 100 mg/mL (580.65 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.52 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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 (14.52 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (14.52 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.8065 mL | 29.0326 mL | 58.0653 mL | |
| 5 mM | 1.1613 mL | 5.8065 mL | 11.6131 mL | |
| 10 mM | 0.5807 mL | 2.9033 mL | 5.8065 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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