| Size | Price | Stock | Qty |
|---|---|---|---|
| 100g |
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| 250g |
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| Other Sizes |
| Targets |
Diethyl (cyanomethyl)phosphonate does not have a defined pharmacological target. It is a modified Wittig reagent used in the preparation of alpha, beta-unsaturated nitriles from ketones or aldehydes. Its mechanism of action is chemical: the phosphonate undergoes the Horner-Emmons reaction to form carbon-carbon double bonds. The compound can also be used to inhibit and/or prevent the growth of undesirable algae, bacteria, fungi, yeast, and other microorganisms.
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|---|---|
| ln Vitro |
In vitro, diethyl (cyanomethyl)phosphonate is used as a chemical reagent and synthetic intermediate. It is used as an intermediate in the Horner-Emmons reaction for the synthesis of substituted nitriles and their amide and heterocyclic derivatives. The compound is a modified Wittig reagent used in the preparation of alpha, beta-unsaturated nitriles from ketones or aldehydes.
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| ln Vivo |
In vivo activity data for diethyl (cyanomethyl)phosphonate are not available, as the compound is a chemical reagent used for in vitro synthesis. It is not intended for in vivo administration and has no established in vivo pharmacokinetic or pharmacodynamic profile. The compound is not designed for therapeutic use.
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| Enzyme Assay |
For in vitro chemical synthesis, diethyl (cyanomethyl)phosphonate is used as a reagent in the Horner-Emmons reaction. Standard protocols involve deprotonating the phosphonate with a base (e.g., NaH, LDA) to form the phosphonate carbanion, which then reacts with an aldehyde or ketone to form the corresponding alpha, beta-unsaturated nitrile. The reaction is typically carried out in an anhydrous solvent (e.g., THF) at low temperature, and the product is isolated by standard workup procedures.
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| Cell Assay |
For in vitro cell-based experiments, diethyl (cyanomethyl)phosphonate is not typically used directly in cell culture. It is a chemical reagent used for organic synthesis. The compound may be used in the synthesis of compounds that are subsequently tested in cell-based assays, but it is not added directly to cell cultures as a test compound.
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| Animal Protocol |
In vivo animal studies for diethyl (cyanomethyl)phosphonate are not applicable, as the compound is a chemical reagent used for organic synthesis. No animal studies have been conducted for this compound as a therapeutic agent, and it is not intended for diagnostic or therapeutic use in animals or humans.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for diethyl (cyanomethyl)phosphonate are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 177.14 g/mol. As an organophosphorus compound, it would be expected to be hydrolyzed or metabolized in biological systems. The compound is primarily used as a reagent rather than as a drug candidate.
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| Toxicity/Toxicokinetics |
Diethyl (cyanomethyl)phosphonate is a research chemical and should be handled with appropriate laboratory safety precautions. As an organophosphorus compound, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications. 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 |
Diethyl (cyanomethyl)phosphonate (Diethyl cyanomethylphosphonate, CAS 2537-48-6) is primarily a research-grade chemical reagent, not an FDA-approved pharmaceutical drug. Its primary applications are as an intermediate in the Horner-Emmons reaction for the synthesis of substituted nitriles and heterocyclic derivatives and as a modified Wittig reagent. No clinical trials or approved therapeutic indications exist.
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| Molecular Formula |
C6H12NO3P
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|---|---|
| Molecular Weight |
177.14
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| Exact Mass |
177.055
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| CAS # |
2537-48-6
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| PubChem CID |
75676
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| Appearance |
Colorless to light yellow liquid（Density：1.1264 g/cm³）
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
305.2±0.0 °C at 760 mmHg
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| Flash Point |
117.3±22.6 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.422
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| LogP |
-0.24
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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 |
5
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| Heavy Atom Count |
11
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| Complexity |
185
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCOP(=O)(CC#N)OCC
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| InChi Key |
KWMBADTWRIGGGG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
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| Chemical Name |
2-diethoxyphosphorylacetonitrile
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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 (564.53 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.11 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 (14.11 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 (14.11 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 | 5.6453 mL | 28.2263 mL | 56.4525 mL | |
| 5 mM | 1.1291 mL | 5.6453 mL | 11.2905 mL | |
| 10 mM | 0.5645 mL | 2.8226 mL | 5.6453 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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