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Tetraheptylammonium bromide (>98%, BC)

Cat No.:V66240 Purity: ≥98%
Tetraheptylammonium bromide (>98%, BC) (THAB) is a quaternary ammonium compound extensively used as a phase transfer catalyst in organic synthesis reactions, especially in reactions involving charged species or polar reagents.
Tetraheptylammonium bromide (>98%, BC)
Tetraheptylammonium bromide (>98%, BC) Chemical Structure CAS No.: 4368-51-8
Product category: Biochemical Assay Reagents
This product is for research use only, not for human use. We do not sell to patients.
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Product Description
Tetraheptylammonium bromide (>98%, BC) (THAB) is a quaternary ammonium compound extensively used as a phase transfer catalyst in organic synthesis reactions, especially in reactions involving charged species or polar reagents. It facilitates the transfer of reactants between two immiscible phases such as water and organic solvents by forming stable ion pairs. Additionally, THAB is used as a surfactant and as an additive in a variety of products including cosmetics, pharmaceuticals, and detergents. Since THAB is capable of forming complexes with these ions, its potential use in the removal of heavy metal ions from wastewater has also been investigated.
Tetraheptylammonium bromide is a quaternary ammonium salt with the molecular formula C₂₈H₆₀BrN and a molecular weight of 490.69 g/mol. It is a white to off-white crystalline solid. The compound is used as a phase-transfer catalyst in organic synthesis, as an electrolyte in electrochemical applications, and as a surfactant. It is also used as a research chemical in studies of ion pair extraction and micelle formation. It is intended for research use only and is not approved for human therapeutic applications.
Biological Activity I Assay Protocols (From Reference)
Targets
Tetraheptylammonium bromide does not have a defined biological target as a therapeutic agent. It is a quaternary ammonium salt used as a phase-transfer catalyst, electrolyte, and surfactant. The compound is not intended to exert pharmacological effects. Its utility lies in its chemical properties as a phase-transfer catalyst and surfactant.
ln Vitro
Tetraheptylammonium bromide is a biochemical reagent that can be utilized in studies pertaining to life sciences as an organic compound or biological material.
Specific in vitro activity data for Tetraheptylammonium bromide as a pharmacological agent are not documented in the literature, as it is primarily used as a research reagent and surfactant. The compound is not characterized for direct biological activities such as enzyme inhibition, receptor modulation, or antimicrobial effects. Its effects in biological systems, if any, would be related to its properties as a surfactant and potential membrane disruption.
ln Vivo
Tetraheptylammonium bromide is not used for in vivo pharmacological activity assessment as a drug compound. Its primary applications are as a phase-transfer catalyst, electrolyte, and surfactant in research. The compound is not intended to be administered to animals for pharmacological or toxicological studies. Its use is limited to research and industrial applications.
Enzyme Assay
Tetraheptylammonium bromide is not used in enzyme/receptor binding assays as a test compound. Its primary applications are as a phase-transfer catalyst and surfactant. When used in research, it may be employed in studies of phase-transfer catalysis or as a surfactant in various chemical reactions. Standard chemical protocols are employed for its use.
Cell Assay
Tetraheptylammonium bromide is not used in cell-based assays as a test compound. Its primary applications are as a phase-transfer catalyst and research reagent. The compound is not characterized for direct cellular effects, cytotoxicity, or any pharmacological activity. Its potential toxicity is a concern in laboratory settings, but it is not evaluated for pharmacological effects.
Animal Protocol
Tetraheptylammonium bromide is not used in animal studies as a pharmacological agent. Its primary applications are as a phase-transfer catalyst and surfactant in research. The compound is not intended to be administered to animals for efficacy evaluations. Its use is limited to research and industrial applications.
ADME/Pharmacokinetics
Tetraheptylammonium bromide has a molecular weight of 490.69 g/mol and a molecular formula of C₂₈H₆₀BrN. It is a white to off-white crystalline solid. The compound is used as a phase-transfer catalyst, electrolyte, and surfactant. It is typically stored under standard laboratory conditions at room temperature, protected from moisture and light.
Toxicity/Toxicokinetics
Tetraheptylammonium bromide is intended for research use only and is not approved for human therapeutic applications. As a quaternary ammonium salt, comprehensive toxicological data are not extensively documented in the publicly accessible literature. Standard safety precautions should be observed when handling this compound, including the use of appropriate personal protective equipment. The compound should be handled in well-ventilated areas with proper waste disposal procedures.
Additional Infomation
Tetraheptylammonium bromide (CAS#: 4368-51-8) is a quaternary ammonium salt used as a phase-transfer catalyst, electrolyte, and surfactant in research applications. This compound is not a drug and has not undergone clinical trials.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C28H60BRN
Molecular Weight
490.70
Exact Mass
489.39
CAS #
4368-51-8
PubChem CID
78073
Appearance
White to off-white solid powder
Melting Point
87-89 °C(lit.)
LogP
6.688
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
24
Heavy Atom Count
30
Complexity
237
Defined Atom Stereocenter Count
0
SMILES
[Br-].[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChi Key
YQIVQBMEBZGFBY-UHFFFAOYSA-M
InChi Code
InChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
Chemical Name
tetraheptylazanium;bromide
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

Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
DMSO: ~100 mg/mL (~203.8 mM; with ultrasonication)
Solubility (In Vivo)
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.09 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (5.09 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well.
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.

Solubility in Formulation 3: ≥ 2.5 mg/mL (5.09 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 2.0379 mL 10.1895 mL 20.3791 mL
5 mM 0.4076 mL 2.0379 mL 4.0758 mL
10 mM 0.2038 mL 1.0190 mL 2.0379 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.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

  • Calculate the Mass of a compound required to prepare a solution of known volume and concentration
  • Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
  • Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume
An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
  • To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.
Definitions of molecular mass, molecular weight, molar mass and molar weight:
  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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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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