| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Diethyl butylmalonate does not have a specific biological target as it is a chemical intermediate for synthesis. Its role is to serve as a building block in the synthesis of various compounds, including peptide deformylase inhibitors with antibacterial activity. The compound's malonate structure allows for various chemical transformations, including the synthesis of substituted acetic acid derivatives.
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|---|---|
| ln Vitro |
Diethyl butylmalonate does not exhibit direct pharmacological activity as it is a chemical intermediate. Its utility is demonstrated in its ability to serve as a precursor in the synthesis of bioactive compounds. The compound's versatility and stability make it a preferred choice in chemical synthesis.
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| ln Vivo |
In vivo activity is not applicable to diethyl butylmalonate as it is a chemical intermediate, not a therapeutic agent. The compound is not intended for administration to living organisms.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not performed for diethyl butylmalonate, as it is a chemical intermediate. Its characterization typically involves chemical analysis methods such as GC, NMR, and mass spectrometry to confirm identity and purity.
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| Cell Assay |
In vitro cellular assays are not applicable to diethyl butylmalonate. The compound is used exclusively in chemical synthesis reactions for the production of other compounds, which can subsequently be tested for biological activity.
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| Animal Protocol |
In vivo animal experiments are not applicable to diethyl butylmalonate. The compound is a research chemical used in synthesis and is not intended for in vivo administration.
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| ADME/Pharmacokinetics |
Pharmacokinetic data are not applicable to diethyl butylmalonate as it is a chemical intermediate, not a therapeutic agent. The compound is not intended for systemic administration. Its physicochemical properties include a boiling point of 235-240°C, a melting point of -54°C, and a density of 0.972-0.974 g/mL.
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| Toxicity/Toxicokinetics |
Diethyl butylmalonate is not intended for human therapeutic use, and toxicological data are limited as it is a research chemical. It exhibits toxicity to T. pyriformis with a log(IGC50-1) of 0.557. Standard laboratory safety precautions should be followed when handling this compound.
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| References |
[1]. T I Netzeva, et al. Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis. SAR QSAR Environ Res. 2003 Aug;14(4):265-83.
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| Additional Infomation |
Diethyl butylmalonate (CAS#: 133-08-4) has the molecular formula C11H20O4 and a molecular weight of 216.27. It is a dialkyl-substituted malonic ester used as an intermediate in pharmaceutical and chemical synthesis. The compound is used as a reagent in the synthesis of peptide deformylase inhibitors. It is a colorless liquid with a fruity odor.
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| Molecular Formula |
C11H20O4
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|---|---|
| Molecular Weight |
216.27
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| Exact Mass |
216.136
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| CAS # |
133-08-4
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| Related CAS # |
Diethyl butylmalonate-d9;1189865-34-6
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| PubChem CID |
67244
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| Appearance |
Colorless to light yellow liquid（Density：0.983 g/cm3）
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
237.5±0.0 °C at 760 mmHg
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| Melting Point |
119ºC
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| Flash Point |
93.9±0.0 °C
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| Vapour Pressure |
0.0±0.4 mmHg at 25°C
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| Index of Refraction |
1.433
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| LogP |
2.64
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
15
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| Complexity |
183
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCCCC(C(=O)OCC)C(=O)OCC
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| InChi Key |
RPNFNBGRHCUORR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
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| Chemical Name |
diethyl 2-butylpropanedioate
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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 (462.38 mM)
H2O : 1 mg/mL (4.62 mM) |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.56 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 (11.56 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 (11.56 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 | 4.6238 mL | 23.1192 mL | 46.2385 mL | |
| 5 mM | 0.9248 mL | 4.6238 mL | 9.2477 mL | |
| 10 mM | 0.4624 mL | 2.3119 mL | 4.6238 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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