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| Other Sizes |
| Targets |
Phenyl 2-bromoacetate is a synthetic intermediate and alkylation reagent rather than a direct pharmacological agent. As a building block, it does not have specific biological receptors as its primary targets. The compound's bromoacetate moiety is a versatile alkylating agent that can react with various nucleophiles, including amines, thiols, and heterocycles. It is used as an intermediate in the preparation of 1,2,3-triazole derivatives as cannabinoid CB1 receptor antagonists. Its primary applications are as a synthetic intermediate for drug discovery and chemical synthesis.
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| ln Vitro |
In vitro, phenyl 2-bromoacetate is used as a biochemical reagent and organic compound for biomedical research. It may be employed as an alkylation reagent in the preparation of 2-(phenoxycarbonyl)methyl triazoles. It is an intermediate used to prepare 1,2,3-triazole derivatives as cannabinoid CB1 receptor antagonists. Cellular assays are typically performed on the final compounds synthesized from this building block. The compound's bromoacetate scaffold allows for various chemical transformations, making it valuable for drug discovery and chemical synthesis.
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| ln Vivo |
In vivo data for phenyl 2-bromoacetate is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, CB1 receptor antagonists synthesized using this building block have been investigated for their therapeutic potential in obesity and other conditions. The compound's primary value lies in its use as a synthetic intermediate for preparing various bioactive compounds. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for phenyl 2-bromoacetate are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in the synthesis of CB1 receptor antagonists and other compounds. A typical assay involves using the compound in chemical reactions, such as alkylation or triazole formation, to prepare final compounds. The compound is dissolved in organic solvents such as DMSO or ethanol. The resulting products can be evaluated for biological activity. Receptor binding assays for CB1 receptors can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for phenyl 2-bromoacetate derivatives typically evaluate CB1 receptor antagonist activity. A standard protocol involves culturing cells expressing CB1 receptors in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations. Receptor activation is assessed by measuring cAMP accumulation or other downstream signaling readouts. Cell viability is assessed using MTT or similar assays. EC₅₀ or IC₅₀ values are calculated from dose-response curves. The compound's alkylating activity requires careful handling and appropriate controls.
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| Animal Protocol |
In vivo animal studies for phenyl 2-bromoacetate are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final CB1 receptor antagonists synthesized using this building block. These studies would evaluate efficacy in obesity or other disease models, pharmacokinetics, and safety. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for phenyl 2-bromoacetate is limited, as it is primarily a research reagent. The compound has a molecular weight of 215.04 g/mol and a molecular formula of C₈H₇BrO₂. It is a liquid at room temperature with a melting point of 33°C. As a bromoacetate ester, it may undergo ester hydrolysis and dehalogenation in biological systems. The compound is soluble in organic solvents. Specific ADME data is not available. The compound is stored in a dry, cool place.
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| Toxicity/Toxicokinetics |
Phenyl 2-bromoacetate is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
Phenyl 2-bromoacetate (Phenyl bromoacetate, CAS 620-72-4) is a biochemical reagent with the molecular formula C₈H₇BrO₂. It is an alkylation reagent and synthetic intermediate used in the preparation of 1,2,3-triazole derivatives as cannabinoid CB1 receptor antagonists. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent.
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| Molecular Formula |
C8H7BRO2
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|---|---|
| Molecular Weight |
215.04
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| Exact Mass |
213.962
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| CAS # |
620-72-4
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| PubChem CID |
564919
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| Appearance |
Colorless to off-white <31°C powder,>33°C liquid
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
261.9±23.0 °C at 760 mmHg
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| Melting Point |
31-33 °C(lit.)
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| Flash Point |
112.2±22.6 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.560
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| LogP |
2.25
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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 |
3
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| Heavy Atom Count |
11
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| Complexity |
130
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC([H])([H])C(=O)OC1C([H])=C([H])C([H])=C([H])C=1[H]
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| InChi Key |
UEWYUCGVQMZMGY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H7BrO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
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| Chemical Name |
phenyl 2-bromoacetate
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6503 mL | 23.2515 mL | 46.5030 mL | |
| 5 mM | 0.9301 mL | 4.6503 mL | 9.3006 mL | |
| 10 mM | 0.4650 mL | 2.3251 mL | 4.6503 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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