| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
4-Bromophenylacetylene does not have a defined pharmacological target of its own, as it is a synthetic intermediate. As a brominated alkyne, it serves as a building block for the synthesis of various biologically active compounds. The bromine atom provides a handle for cross-coupling reactions, while the alkyne group enables click chemistry and other transformations.
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|---|---|
| ln Vitro |
4-Bromophenylacetylene is a precursor material for asymmetric 1,4-diarylbutadiynes, heterocyclic triynes, and second-order nonlinear optical materials.
In vitro, 4-bromophenylacetylene is primarily used as a chemical reagent and synthetic intermediate. It is used in Sonogashira cross-coupling reactions to form carbon-carbon bonds. As a brominated alkyne, it is a common building block for the construction of drug-like molecules and functional materials. |
| ln Vivo |
In vivo activity data for 4-bromophenylacetylene itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a precursor used in the synthesis of drug candidates that are subsequently evaluated in animal models.
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| Enzyme Assay |
For in vitro chemical synthesis, 4-bromophenylacetylene is used as a building block. The bromine atom provides a handle for cross-coupling reactions such as Sonogashira couplings with terminal alkynes. The alkyne group can undergo click chemistry reactions with azides. Standard protocols involve reacting the compound with appropriate reagents under controlled conditions.
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| Cell Assay |
For in vitro cell-based experiments, 4-bromophenylacetylene is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO.
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| Animal Protocol |
In vivo animal studies using 4-bromophenylacetylene are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For pharmaceutical candidates derived from this building block, efficacy studies would typically be performed in mouse models of the relevant disease.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-bromophenylacetylene as a standalone compound are not characterized in the literature. The compound is a solid and should be stored under appropriate conditions.
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| Toxicity/Toxicokinetics |
4-Bromophenylacetylene is a research chemical and should be handled with appropriate laboratory safety precautions. As a brominated compound, 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 |
4-Bromophenylacetylene (1-Bromo-4-ethynylbenzene, CAS 766-96-1) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a building block for Sonogashira cross-coupling reactions and as a reagent for organic synthesis.
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| Molecular Formula |
C8H5BR
|
|---|---|
| Molecular Weight |
181.03
|
| Exact Mass |
179.957
|
| CAS # |
766-96-1
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| PubChem CID |
136603
|
| Appearance |
Off-white to yellow solid powder
|
| Density |
1.5±0.1 g/cm3
|
| Boiling Point |
199.2±23.0 °C at 760 mmHg
|
| Melting Point |
64-67 °C(lit.)
|
| Flash Point |
77.9±17.0 °C
|
| Vapour Pressure |
0.5±0.4 mmHg at 25°C
|
| Index of Refraction |
1.605
|
| LogP |
3.17
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
0
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
9
|
| Complexity |
123
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C#CC1=CC=C(C=C1)Br
|
| InChi Key |
LTLVZQZDXQWLHU-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
|
| Chemical Name |
1-bromo-4-ethynylbenzene
|
| HS Tariff Code |
2934.99.9001
|
| 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 (552.39 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (13.81 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 (13.81 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 (13.81 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 | 5.5239 mL | 27.6197 mL | 55.2395 mL | |
| 5 mM | 1.1048 mL | 5.5239 mL | 11.0479 mL | |
| 10 mM | 0.5524 mL | 2.7620 mL | 5.5239 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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