| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
4-Ethynylanisole does not have a defined pharmacological target. It is a chemical reagent used in organic synthesis and click chemistry. It is utilized in the synthesis of biologically active molecules, including potential antifungal agents and enzyme inhibitors. Its derivatives have been explored for antimicrobial, immunostimulatory, and potential anticancer effects.
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|---|---|
| ln Vitro |
4-Photoluminescent 1,2-dihydrophosphines are produced by a [4+2] cycloaddition process with ethynylanisole.
In vitro, 4-ethynylanisole is used as a click chemistry reagent for copper-catalyzed azide-alkyne cycloaddition (CuAAC). It is used to synthesize photoluminescent 1,2-dihydrophosphinines via [4+2] cycloaddition reactions. It is also used in the synthesis of biologically active molecules. |
| ln Vivo |
In vivo activity data for 4-ethynylanisole itself are not available, as the compound is a chemical reagent used for in vitro synthesis and click chemistry. It is not intended for in vivo administration and has no established in vivo pharmacokinetic or pharmacodynamic profile.
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| Enzyme Assay |
For in vitro click chemistry reactions, 4-ethynylanisole is used in CuAAC reactions with azide-containing compounds. Standard protocols involve dissolving the compound in an appropriate solvent (e.g., DMSO, DMF) and reacting it with an azide in the presence of a copper catalyst (e.g., CuSO₄, sodium ascorbate) at room temperature. The reaction is monitored by TLC or HPLC. The resulting triazole products can be used for bioconjugation and labeling applications.
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| Cell Assay |
For in vitro cell-based experiments, 4-ethynylanisole is not typically used directly in cell culture. It is a click chemistry reagent used for bioconjugation and labeling applications. The compound may be used in the synthesis of probes or drug candidates that are subsequently tested in cell-based assays.
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| Animal Protocol |
In vivo animal studies for 4-ethynylanisole are not applicable, as the compound is a chemical reagent used for synthesis. No animal studies have been conducted for this compound as a therapeutic agent.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-ethynylanisole are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight that is favorable for oral bioavailability.
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| Toxicity/Toxicokinetics |
4-Ethynylanisole is a research chemical and should be handled with appropriate laboratory safety precautions. As an alkyne, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications.
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| Additional Infomation |
1-Ethynyl-1-methoxybenzene is a member of the methoxybenzene class of compounds.
4-Ethynylanisole (CAS 768-60-5) is primarily a research-grade chemical reagent and click chemistry building block, not an FDA-approved pharmaceutical drug. Its primary applications are as a click chemistry reagent for CuAAC reactions, in the synthesis of biologically active molecules, and in the development of new pharmaceuticals. |
| Molecular Formula |
C9H8O
|
|---|---|
| Molecular Weight |
132.16
|
| Exact Mass |
132.057
|
| CAS # |
768-60-5
|
| Related CAS # |
26797-70-6
|
| PubChem CID |
251020
|
| Appearance |
Colorless to light yellow <28°C powder,>29°C liquid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
194.8±23.0 °C at 760 mmHg
|
| Melting Point |
28-29 °C(lit.)
|
| Flash Point |
63.5±18.3 °C
|
| Vapour Pressure |
0.6±0.4 mmHg at 25°C
|
| Index of Refraction |
1.530
|
| LogP |
2.32
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
10
|
| Complexity |
134
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=C(C=CC(=C1)C#C)OC
|
| InChi Key |
KBIAVTUACPKPFJ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
|
| Chemical Name |
1-ethynyl-4-methoxybenzene
|
| 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)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (756.66 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.92 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 (18.92 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 (18.92 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 | 7.5666 mL | 37.8329 mL | 75.6659 mL | |
| 5 mM | 1.5133 mL | 7.5666 mL | 15.1332 mL | |
| 10 mM | 0.7567 mL | 3.7833 mL | 7.5666 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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