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| Other Sizes |
| Targets |
3-Phenoxypropyl bromide does not have a defined primary pharmacological target as it is primarily a chemical reagent and synthetic intermediate. In medicinal chemistry, the compound serves as an alkylating agent for introducing phenoxypropyl groups into drug candidates. The phenoxy moiety is a common pharmacophore in many biologically active compounds, often interacting with hydrophobic pockets in target proteins. The bromide functionality allows for nucleophilic substitution reactions to attach the phenoxypropyl group to various nucleophilic centers in drug molecules. The compound's role in synthesizing antitubercular agents and myotonic dystrophy therapeutics indicates that its derivatives target pathways relevant to these diseases.
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| ln Vitro |
In vitro activity of 3-Phenoxypropyl bromide as a standalone compound is not typically evaluated, as its primary role is as a synthetic intermediate. The compound's biological activity would be assessed through the final drug molecules synthesized from this building block. In biochemical research, the compound may be used as an alkylating reagent for modifying biomolecules or as a reference compound. Its utility in synthesizing antitubercular phenoxyalkylbenzimidazoles suggests that derivatives of this compound possess antimicrobial activity, likely through inhibition of specific bacterial targets such as enzymes involved in cell wall synthesis or metabolic pathways.
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| ln Vivo |
In vivo activity data for 3-Phenoxypropyl bromide itself are not available, as the compound is not intended for direct administration as a therapeutic agent. It is classified as a biochemical reagent and organic synthesis intermediate. Any in vivo effects would be associated with the final drug products synthesized from this intermediate rather than the compound itself. Derivatives of this compound have been investigated for antitubercular activity and potential applications in myotonic dystrophy, suggesting that animal model studies would focus on these therapeutic areas using the final drug candidates rather than the intermediate.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for 3-Phenoxypropyl bromide are not standard, as the compound is a chemical reagent rather than a drug candidate. If evaluated as a potential ligand, typical binding assays might involve radioligand displacement or surface plasmon resonance techniques. For enzyme inhibition studies, purified enzyme is incubated with varying concentrations of the compound in appropriate buffer systems. However, such studies are more commonly performed on the final pharmaceutical compounds derived from this building block rather than on the intermediate itself. The compound may serve as a reference or control in certain biochemical experiments.
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| Cell Assay |
Cell-based in vitro experiments using 3-Phenoxypropyl bromide are not typically performed, as the compound is a research chemical and synthetic intermediate. When used in cell biology research, the compound might be incorporated into larger molecules that are then tested on cultured cell lines. Standard cell culture protocols would involve seeding cells in appropriate media at 37°C in a 5% CO₂ atmosphere, treating with test compounds at various concentrations, and assessing cell viability, proliferation, or other endpoints using assays such as MTT or flow cytometry. The compound's alkylating properties and potential cytotoxicity should be considered, and appropriate safety precautions must be followed.
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| Animal Protocol |
In vivo animal studies are not conducted with 3-Phenoxypropyl bromide itself, as it is a chemical reagent rather than a therapeutic agent. The compound is utilized in the synthesis of drug candidates that may subsequently be evaluated in animal models. For antitubercular candidates synthesized from this intermediate, typical in vivo protocols would involve administration via oral gavage or intraperitoneal injection to mice infected with Mycobacterium tuberculosis, with assessment of bacterial burden in lungs and survival rates. For myotonic dystrophy research, appropriate mouse models would be used. All animal studies must be conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-Phenoxypropyl bromide have not been characterized, as the compound is a chemical reagent for research use. As a small molecule with molecular weight 215.09 g/mol and boiling point 262°C, it is a liquid at room temperature with limited water solubility. The compound's LogP is estimated to be around 3.0–3.5, indicating moderate to high lipophilicity. The bromide functionality would be susceptible to nucleophilic displacement and metabolic dehalogenation. However, these properties are not studied for the compound itself, as it is not developed as a pharmaceutical. For drug discovery applications, the pharmacokinetic profile would be optimized at the final drug candidate stage.
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| Toxicity/Toxicokinetics |
Toxicological data for 3-Phenoxypropyl bromide are limited, as the compound is handled as a research chemical in laboratory environments. As an alkylating agent containing a bromide leaving group, the compound should be handled with caution due to potential reactivity with biological nucleophiles. Standard safety precautions should be followed, including the use of appropriate personal protective equipment such as gloves, goggles, and lab coats. The compound may cause irritation to skin, eyes, and respiratory tract. Inhalation of vapor should be avoided, and adequate ventilation should be ensured. In case of contact, affected areas should be rinsed thoroughly with water. The compound should be stored in a cool, dry place away from light and moisture.
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| Additional Infomation |
3-Phenoxypropyl bromide is a chemical research tool and synthetic intermediate rather than an approved pharmaceutical drug. Its primary applications are in organic synthesis and drug discovery, where it serves as a versatile alkylating agent for introducing phenoxypropyl groups into drug candidates. The compound has been utilized in the synthesis of diamidines for myotonic dystrophy research and phenoxyalkylbenzimidazoles with antitubercular activity. The phenoxy moiety is a common pharmacophore in many drugs, contributing to hydrophobic interactions with target proteins. No clinical trials or regulatory approvals have been documented for this compound itself as a therapeutic agent. The compound is commercially available as a research-grade chemical, supplied for laboratory synthesis and biomedical research.
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| Molecular Formula |
C9H11BRO
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|---|---|
| Molecular Weight |
215.09
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| Exact Mass |
213.999
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| CAS # |
588-63-6
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| PubChem CID |
68522
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
261.8±0.0 °C at 760 mmHg
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| Melting Point |
10-11 °C(lit.)
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| Flash Point |
96.1±0.0 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.538
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| LogP |
3.29
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
11
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| Complexity |
89.6
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC([H])([H])C([H])([H])C([H])([H])OC1C([H])=C([H])C([H])=C([H])C=1[H]
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| InChi Key |
NIDWUZTTXGJFNN-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
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| Chemical Name |
3-bromopropoxybenzene
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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 | 4.6492 mL | 23.2461 mL | 46.4922 mL | |
| 5 mM | 0.9298 mL | 4.6492 mL | 9.2984 mL | |
| 10 mM | 0.4649 mL | 2.3246 mL | 4.6492 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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