| Size | Price | |
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| Other Sizes |
| Targets |
Methyl 2-(triphenylphosphoranylidene)acetate does not have a defined pharmacological target. It is a Wittig reagent used in organic synthesis. Its mechanism of action is chemical: the phosphorus ylide reacts with aldehydes or ketones to form carbon-carbon double bonds (alkenes) with defined stereochemistry. The compound is used in the development of pharmaceuticals, agrochemicals, and other fine chemicals.
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|---|---|
| ln Vitro |
In vitro, methyl 2-(triphenylphosphoranylidene)acetate is used as a Wittig reagent in organic synthesis. It is used for the two-carbon homologation of aldehydes to α,β-unsaturated esters. The compound is also used in the total synthesis of linear pentaketide Modiolin. As a stabilized ylide, it is a common reagent for the synthesis of α,β-unsaturated esters and other carbonyl-containing compounds.
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| ln Vivo |
In vivo activity data for methyl 2-(triphenylphosphoranylidene)acetate itself 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, methyl 2-(triphenylphosphoranylidene)acetate is used as a Wittig reagent. Standard protocols involve dissolving the compound in an appropriate solvent (e.g., THF, dichloromethane) and reacting it with an aldehyde or ketone. The reaction mixture is stirred at room temperature or under reflux, and the alkene product is isolated by standard workup procedures. The compound's stabilized ylide enables the formation of α,β-unsaturated esters with high E-selectivity.
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| Cell Assay |
For in vitro cell-based experiments, methyl 2-(triphenylphosphoranylidene)acetate 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 methyl 2-(triphenylphosphoranylidene)acetate 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 methyl 2-(triphenylphosphoranylidene)acetate are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 334.35 g/mol. As a phosphorane, it is chemically reactive and would be expected to be rapidly hydrolyzed or oxidized in biological systems. The compound is primarily used as a reagent rather than as a drug candidate.
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| Toxicity/Toxicokinetics |
Methyl 2-(triphenylphosphoranylidene)acetate 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 |
Methyl 2-(triphenylphosphoranylidene)acetate (CAS 2605-67-6) is primarily a research-grade chemical reagent, not an FDA-approved pharmaceutical drug. Its primary application is as a Wittig reagent for the synthesis of α,β-unsaturated esters and other alkenes in the development of pharmaceuticals, agrochemicals, and other fine chemicals. No clinical trials or approved therapeutic indications exist for this compound.
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| Molecular Formula |
C21H19O2P
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|---|---|
| Molecular Weight |
334.35
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| Exact Mass |
334.112
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| CAS # |
2605-67-6
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| PubChem CID |
17453
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
479.1±28.0 °C at 760 mmHg
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| Melting Point |
168-172 °C(lit.)
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| Flash Point |
256.8±44.3 °C
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| Vapour Pressure |
0.0±1.2 mmHg at 25°C
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| Index of Refraction |
1.608
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| LogP |
3.68
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
24
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| Complexity |
400
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
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| InChi Key |
NTNUDYROPUKXNA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
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| Chemical Name |
methyl 2-(triphenyl-λ5-phosphanylidene)acetate
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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 (~299.1 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (14.95 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 (50.0 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: ≥ 5 mg/mL (14.95 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 (50.0 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: ≥ 5 mg/mL (14.95 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 (50.0 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 | 2.9909 mL | 14.9544 mL | 29.9088 mL | |
| 5 mM | 0.5982 mL | 2.9909 mL | 5.9818 mL | |
| 10 mM | 0.2991 mL | 1.4954 mL | 2.9909 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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