| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| 10mg |
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| 100mg | |||
| Other Sizes |
| Targets |
The primary target of this compound is not a biological receptor or enzyme itself, as it is a synthetic intermediate rather than a therapeutic agent. However, its role in the synthesis of Sofosbuvir indirectly relates to the inhibition of the hepatitis C virus NS5B RNA-dependent RNA polymerase. Sofosbuvir, the final drug product, is a nucleotide analog prodrug that is metabolized to the active triphosphate form, which acts as a chain terminator during viral RNA replication. The isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate intermediate provides the phosphoramidate moiety that is essential for the prodrug properties of Sofosbuvir, enabling efficient delivery of the nucleotide analog to hepatocytes. The compound itself is a phosphorylating agent used in chemical synthesis, not a pharmacological agent.
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| ln Vitro |
As a synthetic intermediate rather than a pharmacological compound, the in vitro biological activity of this compound has not been characterized. Its utility lies in its chemical reactivity as a phosphorylating agent for the synthesis of nucleotide prodrugs. The compound's perfluorophenoxy group makes it a good leaving group, facilitating the transfer of the phosphoramidate moiety to the nucleoside substrate during synthesis. The phenoxy group provides additional stability and reactivity modulation. The compound is used in the preparation/synthesis of Sofosbuvir to avoid the generation of Sofosbuvir degradation impurities, which is important for ensuring the quality and purity of the final drug product. The compound's role is in pharmaceutical manufacturing and chemical synthesis rather than in biological assays.
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| ln Vivo |
In vivo activity is not applicable to this compound as it is a synthetic intermediate rather than a therapeutic agent. The compound is not intended for administration to animals or humans. Its biological relevance is indirect, through its use in the synthesis of Sofosbuvir, which is an approved antiviral drug for the treatment of hepatitis C. Sofosbuvir has demonstrated in vivo efficacy in clinical trials and is used clinically for HCV treatment. However, the intermediate itself has no pharmacological activity and would not be administered in vivo. Researchers using this compound should focus on its chemical properties and synthetic applications rather than biological effects.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable to this compound as it is a synthetic intermediate with no direct biological activity. The compound is used in chemical synthesis, and its properties are characterized by chemical analysis methods rather than biological assays. The compound's purity (≥95%) is assessed by HPLC, and its structure is confirmed by NMR and mass spectrometry. The compound's reactivity as a phosphorylating agent can be assessed by monitoring the progress of phosphorylation reactions using analytical techniques such as HPLC or TLC. No enzyme or receptor binding studies have been reported or are relevant for this compound.
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| Cell Assay |
Cell culture experiments are not applicable to this compound as it is a synthetic intermediate with no direct biological activity. The compound is used in chemical synthesis for the preparation of Sofosbuvir and is not intended for cell-based assays. The compound would not be tested in cell culture as it has no pharmacological target or biological effect. Researchers using this compound should focus on its chemical properties and synthetic applications rather than cell-based studies. The compound should be handled with appropriate safety precautions as it is a chemical reagent.
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| Animal Protocol |
In vivo animal experiments are not applicable to this compound as it is a synthetic intermediate rather than a therapeutic agent. The compound is not intended for administration to animals. Its biological relevance is indirect, through its use in the synthesis of Sofosbuvir. The final drug product Sofosbuvir has been studied in animal models and clinical trials for the treatment of hepatitis C. However, the intermediate itself would not be tested in animal studies. Researchers using this compound should not attempt in vivo administration.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable to this compound as it is a synthetic intermediate rather than a therapeutic agent. The compound is not intended for administration to animals or humans, and its pharmacokinetic profile has not been characterized. Its physicochemical properties include molecular weight 453.30, molecular formula C18H17F5NO5P, and purity ≥95%. The compound is a solid and should be stored as powder at -20°C for 3 years or 4°C for 2 years, and in solvent at -80°C for 6 months or -20°C for 1 month. Solubility data are not extensively reported, but the compound can be dissolved in appropriate organic solvents for synthetic applications. These properties are relevant for chemical synthesis rather than pharmacokinetics.
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| Toxicity/Toxicokinetics |
Toxicology data are not applicable to this compound as it is a synthetic intermediate rather than a therapeutic agent. The compound is not intended for human use, and comprehensive toxicology studies have not been conducted. The compound should be handled with appropriate safety precautions as a chemical reagent. Standard laboratory safety practices should be followed, including use of appropriate personal protective equipment and working in a well-ventilated area. The compound should be stored properly and disposed of in accordance with applicable regulations. Researchers should consult the material safety data sheet (MSDS) for detailed safety information. The compound is for research use only and is not for human use.
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| Additional Infomation |
Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate has CAS number 1337529-56-2, molecular formula C18H17F5NO5P, and molecular weight 453.30. The compound is a chiral organophosphorus phosphorylating agent used as a key intermediate in the synthesis of Sofosbuvir, an antiviral drug for hepatitis C treatment. The (R)-configuration at the alanine chiral center is essential for the desired biological activity of the final product. The compound is used to avoid the generation of Sofosbuvir degradation impurities during synthesis. IUPAC name: propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate. Purity: ≥95%. Storage: powder at -20°C for 3 years, 4°C for 2 years; in solvent at -80°C for 6 months, -20°C for 1 month. The compound is a valuable synthetic intermediate for pharmaceutical research and manufacturing. Not for human use; for research purposes only. Researchers should handle this compound as a chemical reagent with appropriate safety precautions.
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| Molecular Formula |
C18H17F5NO5P
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|---|---|
| Molecular Weight |
453.297063589096
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| Exact Mass |
453.076
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| CAS # |
1337529-56-2
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| PubChem CID |
58463520
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
5.268
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
11
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
30
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| Complexity |
608
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
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| InChi Key |
MIILDBHEJQLACD-PAUNIHGJSA-N
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| InChi Code |
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30+/m0/s1
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| Chemical Name |
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
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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 (~220.60 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (5.52 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
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 (5.52 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. 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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2060 mL | 11.0302 mL | 22.0604 mL | |
| 5 mM | 0.4412 mL | 2.2060 mL | 4.4121 mL | |
| 10 mM | 0.2206 mL | 1.1030 mL | 2.2060 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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