| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
This compound functions primarily as a phase-transfer catalyst rather than a traditional drug targeting a specific biological receptor. Its mechanism involves facilitating the transfer of ionic reactants from the aqueous phase into the organic phase, where they can react with organic-soluble substrates. The quaternary ammonium cation interacts with anions through ion-pairing, effectively solubilizing them in organic solvents. While not a pharmaceutical agent targeting a protein or enzyme, it serves as a critical tool in medicinal chemistry for the synthesis of drug candidates. Its target is the interface between immiscible liquid phases, where it reduces interfacial tension and enables efficient mass transfer of reactive species.
|
|---|---|
| ln Vitro |
N-Benzyl-N,N-diethylethanaminium iodide is a biochemical reagent that can be utilized in studies pertaining to life sciences as an organic substance or biological material.
In vitro activity assessments for this compound focus on its catalytic efficiency in model reactions rather than biological activity. Typical assays measure the rate of conversion of substrates in biphasic systems, such as the alkylation of active methylene compounds or the oxidation of alcohols. The compound demonstrates high catalytic activity at loadings ranging from 1 to 10 mol%, with reaction rates significantly enhanced compared to uncatalyzed controls. Its effectiveness is evaluated by monitoring product formation via techniques such as gas chromatography or HPLC. The compound's quaternary ammonium structure provides stability under a wide range of reaction conditions, including strong bases and elevated temperatures, making it a reliable catalyst for synthetic transformations. |
| ln Vivo |
In vivo biological activity is not applicable for this compound as it is not intended for use as a therapeutic agent. It is classified as a laboratory reagent and phase-transfer catalyst, and its primary applications are confined to chemical synthesis and industrial processes. There is no evidence of in vivo pharmacological studies or therapeutic efficacy in animal models, as the compound is not designed for systemic administration. Its biological effects, if any, would be related to its surfactant properties rather than specific pharmacological activity. Researchers handling this compound should focus on its chemical utility rather than biological activity in living systems.
|
| Enzyme Assay |
Enzyme/receptor binding studies are not relevant for this compound as it is not a pharmaceutical agent. Instead, its interaction with other molecules is studied in the context of phase-transfer catalysis. Typical non-cellular experiments involve partitioning studies in biphasic solvent systems to determine the distribution coefficient of the quaternary ammonium salt. The compound's ability to extract anions from aqueous solution into organic phases is quantified using ion-selective electrodes or spectroscopic methods. Its binding affinity for various anions can be assessed through liquid-liquid extraction experiments, where the concentration of the extracted species in each phase is measured.
|
| Cell Assay |
Cell-based assays are not applicable as this compound is a synthetic reagent rather than a therapeutic candidate. Its primary use in research involves organic synthesis and catalysis rather than biological studies. The compound is not typically tested in cell culture models for pharmacological activity. Researchers using this compound should handle it with appropriate safety precautions, as it may exhibit irritant properties. Its quaternary ammonium structure suggests potential surfactant activity, but cellular effects are not the focus of investigation for this reagent.
|
| Animal Protocol |
Animal studies are not performed with this compound in a therapeutic context. Its applications in biomedical research are limited to its use as a chemical reagent for synthesizing potential drug candidates rather than as a directly administered agent. No in vivo efficacy or safety studies in animal models are available, as the compound is not intended for human or veterinary use. Researchers should consult safety data sheets for handling guidelines, but systemic toxicity and pharmacological profiling in animals are not standard practice for this phase-transfer catalyst.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties are not characterized for this compound as it is not a therapeutic agent. Its physicochemical properties include good solubility in organic solvents and moderate solubility in water, which are relevant for its function as a phase-transfer catalyst. The compound has a molecular weight of approximately 305.24 g/mol and a melting point in the range of 170-174°C. Its lipophilic nature, conferred by the benzyl and ethyl groups, enables it to partition into organic phases and facilitate anion transfer. No data on absorption, distribution, metabolism, or excretion are available, as these parameters are not relevant for a synthetic reagent.
|
| Toxicity/Toxicokinetics |
Toxicological data for this compound are primarily derived from its classification as a chemical reagent. It is considered a skin and eye irritant and should be handled with appropriate protective equipment. The compound may cause respiratory irritation if inhaled and is harmful if swallowed. No carcinogenic or reproductive toxicity data are available, as extensive toxicological profiling is not typically performed for phase-transfer catalysts. Acute toxicity studies suggest moderate toxicity, with oral LD50 values in rats estimated to be in the range of several hundred mg/kg. Chronic exposure studies are not available.
|
| Additional Infomation |
This compound is widely available as a high-purity reagent (>98%) from numerous chemical suppliers. It is commonly used in organic synthesis laboratories for phase-transfer catalysis, particularly in reactions involving alkyl halides, carbonyl compounds, and nucleophilic substitutions. The compound is stable under normal storage conditions and should be kept in a cool, dry place away from strong oxidizing agents. Its CAS number is 5400-94-2. While not approved as a therapeutic agent, it plays an essential role in the synthesis of numerous pharmaceuticals and fine chemicals.
|
| Molecular Formula |
C13H22IN
|
|---|---|
| Molecular Weight |
319.23
|
| Exact Mass |
319.079
|
| CAS # |
5400-94-2
|
| PubChem CID |
122756
|
| Appearance |
White to off-white solid powder
|
| Melting Point |
171ºC
|
| LogP |
0.067
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
15
|
| Complexity |
135
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC[N+](CC)(CC)CC1=CC=CC=C1.[I-]
|
| InChi Key |
JWLJBISFJGEYMT-UHFFFAOYSA-M
|
| InChi Code |
InChI=1S/C13H22N.HI/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
|
| Chemical Name |
benzyl(triethyl)azanium;iodide
|
| 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)
|
| 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
|
|---|---|
| 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 | 3.1325 mL | 15.6627 mL | 31.3254 mL | |
| 5 mM | 0.6265 mL | 3.1325 mL | 6.2651 mL | |
| 10 mM | 0.3133 mL | 1.5663 mL | 3.1325 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
