| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| Other Sizes |
| Targets |
4-(Aminomethyl)benzonitrile hydrochloride does not target a specific protein or enzyme as a pharmacological agent. Its utility is as a chemical intermediate for the synthesis of pharmaceutical compounds rather than as a drug targeting specific molecular targets. The compound's structure, featuring both an aminomethyl group and a nitrile group, makes it a versatile building block for various chemical transformations.
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|---|---|
| ln Vitro |
The in vitro activity of 4-(Aminomethyl)benzonitrile hydrochloride is its function as a chemical intermediate. The compound is an intermediate in the preparation of Ximelagatran. It can be used in the synthesis of fluorescent-labeled bisbenzamidine, which can be a biochemical tool in biomedical studies, and in the synthesis of 3-(p-benzylamino)-1,2,4,5 tetrazine for the modification of alginate hydrogels in cell engineering applications.
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| ln Vivo |
No significant in vivo activity has been reported for 4-(Aminomethyl)benzonitrile hydrochloride as a therapeutic agent. The compound is primarily utilized as a chemical intermediate rather than a pharmacologically active compound. It is not intended for therapeutic use in living organisms.
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| Enzyme Assay |
In vitro assays for 4-(Aminomethyl)benzonitrile hydrochloride are not typically performed in the context of enzyme or receptor binding, as the compound is a chemical intermediate rather than a drug targeting specific biological targets. The compound is used in organic synthesis reactions where it serves as a precursor for the preparation of more complex molecules.
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| Cell Assay |
For in vitro cellular experiments, 4-(Aminomethyl)benzonitrile hydrochloride is not typically used in cell-based assays. The compound is primarily used as a chemical intermediate in organic synthesis.
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| Animal Protocol |
In vivo animal experiments with 4-(Aminomethyl)benzonitrile hydrochloride are not commonly performed, as the compound is primarily used as a chemical intermediate rather than a therapeutic candidate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-(Aminomethyl)benzonitrile hydrochloride have not been characterized, as the compound is a research-use chemical intermediate rather than a drug candidate. The compound has a molecular weight of 168.62 g/mol and a melting point of 274-297°C. It should be stored long-term in a cool, dry place.
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| Toxicity/Toxicokinetics |
4-(Aminomethyl)benzonitrile hydrochloride is intended for research use only and not for human therapeutic or diagnostic applications. Standard laboratory safety precautions should be observed when handling this chemical reagent.
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| Additional Infomation |
4-(Aminomethyl)benzonitrile hydrochloride (CAS#: 15996-76-6) is a chemical intermediate in the preparation of Ximelagatran. It is also used in the synthesis of fluorescent-labeled bisbenzamidine and tetrazine derivatives for biomedical and cell engineering applications. The compound has no clinical or therapeutic applications.
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| Molecular Formula |
C8H9CLN2
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|---|---|
| Molecular Weight |
168.62
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| Exact Mass |
168.045
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| CAS # |
15996-76-6
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| PubChem CID |
9942250
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| Appearance |
White to off-white solid
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| Boiling Point |
275.4ºC at 760 mmHg
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| Melting Point |
274-279 °C(lit.)
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| Flash Point |
120.4ºC
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| Vapour Pressure |
0.0051mmHg at 25°C
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| LogP |
2.519
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
137
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| Defined Atom Stereocenter Count |
0
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| SMILES |
Cl[H].N([H])([H])C([H])([H])C1C([H])=C([H])C(C#N)=C([H])C=1[H]
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| InChi Key |
QREZLLYPLRPULF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
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| Chemical Name |
4-(aminomethyl)benzonitrile;hydrochloride
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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 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)
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| Solubility (In Vitro) |
DMSO: ~100 mg/mL (~593.1 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.83 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 (14.83 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.9305 mL | 29.6525 mL | 59.3049 mL | |
| 5 mM | 1.1861 mL | 5.9305 mL | 11.8610 mL | |
| 10 mM | 0.5930 mL | 2.9652 mL | 5.9305 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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