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Propargylamine 98, molecular formula C3H5N, CAS 2450-71-7. At high temperatures, it is a colorless or light yellow transparent liquid that is soluble in water and slightly soluble in organic solvents such as ethanol and ether. Used as a pharmaceutical intermediate, solid fuel propellant, etc., it is an important organic synthesis intermediate. React with strong oxidizing agents such as hydrochloric acid and nitric acid to generate chlorinated hydrocarbons and nitro compounds. React with alkaline substances such as sodium hydroxide to form corresponding salts. It undergoes displacement reactions with metals such as magnesium and aluminum, generating corresponding hydrides. Chiral and fluorescent macrocyclic compounds were synthesized through the 1,3-dipolar cycloaddition reaction of alkynylamides connecting amino acids with carbohydrates and 9,10-bis (aminomethyl) anthracene. Propyneamines are a class of compounds with wide applications in many chemical fields.
|
Chemical Formula |
C3H5N |
|
Exact Mass |
55 |
|
Molecular Weight |
55 |
|
m/z |
55 (100.0%), 56 (3.2%) |
|
Elemental Analysis |
C, 65.42; H, 9.15; N, 25.43 |
Boiling point 84 °C, Density 0.86, Refractive index n20 / D 1.449 ( lit. ), Flash 39 ° F, Storage conditions 2-8 ° C, Morphological Liquid, Acidity coefficient ( pKa ) 7.89 ± 0.29 ( Predicted ), Color Clear colorless to yellow, Water solubility miscible, Sensitive Air Sensitive, BRN 773681
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The above are the detailed steps of this method, and the corresponding chemical equations are provided below:
Reaction equation: N-propargyl phthalimide reacts with high boiling amine under the action of a catalyst to produce propargyl amine. The specific chemical equation can vary depending on the type of high boiling amine used. If benzylamine is used as a high boiling amine, the reaction equation is as follows:
C11H7NO2+C7H9N → C3H5N+H2O
If ethanolamine is used as a high boiling amine, the reaction equation is as follows:
C11H7NO2+C2H7NO → C3H5N+H2O
If triethylenetetramine is used as a high boiling amine, the reaction equation is as follows:
C11H7NO2+C6H18N4 → C3H5N+H2O
The detailed steps are as follows:
Firstly, prepare the required amine salt catalyst. Amine salts can choose high boiling amine hydrochloride or sulfate, such as benzylamine hydrochloride, ethanolamine hydrochloride, or triethylenetetramine sulfate. These amine salts can be prepared by conventional synthesis methods before the reaction.
Meanwhile, prepare the N-propargylphthalimide reactants. This is a known organic compound that can be prepared using conventional synthesis methods or purchased directly from the market.
Mix N-propargyl phthalimide with high boiling amine in a certain proportion, usually with a slightly excess amount of amine compared to N-propargyl phthalimide, to ensure complete reaction. Then add the catalyst to the mixture, stir evenly, and form a reaction mixture.
Heat the reaction mixture to 160-180 ℃ and maintain this temperature range for the reaction. During the reaction process, close attention should be paid to changes in temperature to avoid affecting the reaction effect if the temperature is too high or too low. Proper temperature control is crucial for the progress of the reaction and the generation of products.
After the reaction is completed, cool the reaction mixture and then proceed with the extraction operation. Dichloromethane is usually used as an extractant to separate the organic phase from the aqueous phase. The organic phase contains the generated propargyl amine, while the aqueous phase mainly consists of unreacted raw materials and by-products. Through extraction operations, the product can be effectively separated from unreacted raw materials.
The organic phase obtained after extraction needs to be washed to remove residual moisture and impurities. Salt water can be used for washing to further purify the product.
Concentrate the organic phase after washing, remove the solvent, and obtain the residue. The residue is the preliminarily purified propargylamine.
The preliminarily purified propargylamine needs further purification and crystallization operations to improve the purity and stability of the product. Silica gel column chromatography can be used for separation and purification to obtain relatively pure propargylamine. Silicone column chromatography is a commonly used separation method that can separate substances based on their polarity, functional groups, and other properties. By selecting appropriate eluent and elution conditions, propargylamine can be effectively separated from other impurities.
The purified propargyl amine can undergo crystallization operations to improve the purity and crystallinity of the product. The crystallization process needs to be carried out at an appropriate temperature to allow the crystallization of propargyl amine. The obtained propargyl amine after crystallization can be further dried and packaged for future use.
Finally, characterize and detect the obtained propargylamine to confirm its chemical structure and purity. The product can be characterized by means of nuclear magnetic resonance spectroscopy, infrared spectroscopy, mass spectrometry, etc., and the purity and content of the product can also be detected by methods such as gas chromatography and liquid chromatography. If necessary, other relevant physical performance tests and chemical analysis can be conducted to ensure the quality and applicability of the product.
Propargylamine 98 (98% purity) is an organic compound with a unique triple bond structure, with the chemical formula C ∝ H ₅ N and a molecular weight of 55.08 g/mol. Its colorless or light yellow liquid form, high reactivity, and alkaline properties make it widely applicable in fields such as medicine, pesticides, materials science, and organic synthesis. The following is a detailed explanation of its purpose:
Propargylamine is the core raw material for synthesizing the anti Parkinson's disease drug selegiline. This drug alleviates symptoms of Parkinson's disease by inhibiting monoamine oxidase type B (MAO-B) and reducing dopamine degradation. In its synthetic pathway, the alkynyl group of Propargylamine reacts with methylphenylpropylamine via nucleophilic addition to form a key intermediate, which is then subjected to oxidation, salt formation, and other steps to obtain the final product. In addition, Propargylamine derivatives such as Rasalgin have shown potential therapeutic effects on Alzheimer's disease in clinical trials, improving cognitive function by regulating neurotransmitter metabolism. Propargylamine structure can be embedded into targeted drug molecules to enhance specific killing of tumor cells.
For example, histone deacetylase (HDAC) inhibitors containing Propargylamine inhibit tumor cell proliferation by interfering with epigenetic regulation. Its alkynyl group chelates with zinc ion to form a stable inhibitor enzyme complex. Pre clinical studies have shown that it has a significant inhibitory effect on breast cancer and lung cancer cell lines. Propargylamine is used for the synthesis of antihypertensive and antiarrhythmic drugs. For example, its derivatives can reduce myocardial contractility by modulating calcium channel activity, thereby lowering blood pressure. In the development of antiarrhythmic drugs, the alkynyl group of Propargylamine can form covalent bonds with receptor proteins, prolong the duration of action potentials, and correct abnormal heart rhythms.
Propargylamine is a key raw material for the synthesis of ortho aminobenzoic acid insecticides. This type of insecticide causes paralysis and death by interfering with the release of insect neurotransmitters such as gamma aminobutyric acid. Compared with traditional organophosphorus pesticides, this type of insecticide has the characteristics of low residue and high selectivity, significantly reducing toxicity to non target organisms such as bees. For example, the derivatives of fipronil synthesized from Propargylamine showed a control effect of over 90% against rice planthoppers and aphids in field experiments. The Propargylamine structure can be introduced into herbicide molecules to enhance their targeting ability. For example, acetyl lactate synthase (ALS) inhibitors containing Propargylamine achieve selective weed control by blocking the synthesis pathway of branched chain amino acids in weeds. This type of herbicide is safe for rice and can effectively control malignant weeds such as barnyard grass and millets, reducing negative impacts on the ecological environment.
Organic synthesis: multifunctional reaction reagents
Propargylamine is a core reagent in click chemistry, and its alkynyl group can rapidly construct a triazole ring through copper catalyzed cycloaddition reaction (CuAAC) with azide compounds. This reaction has the characteristics of high efficiency and modularity, and is widely used in drug molecule modification, biological coupling, and material surface functionalization. For example, fluorescent probes can be chemically linked to antibodies by clicking to achieve specific labeling of tumor cells. The lone pair electrons of the nitrogen atom in Propargylamine can form stable complexes with boron compounds such as boron trifluoride. This type of boron nitrogen complex has application value in catalysis, sensors, and drug delivery systems. For example, boron nitrogen complexes containing Propargylamine can serve as asymmetric catalytic catalysts to enhance the yield and selectivity of chiral molecule synthesis. Propargylamine can trigger free radical polymerization or anionic polymerization reactions. The alkynyl group decomposes under light or heat conditions to produce free radicals, triggering monomer polymerization. For example, polymethyl methacrylate (PMMA) synthesized using Propargylamine as an initiator has a narrow molecular weight distribution and is suitable for optical device manufacturing.
adverse reaction
Propargylamine 98 (CAS number: 2450-71-7) is an organic compound containing an alkynyl group. It appears as a colorless to light yellow liquid at room temperature and has alkaline characteristics. Its purity reaches over 98%, with low water solubility, but good solubility in organic solvents such as ethanol and acetone. This substance is prone to react with oxygen in the air, generating peroxides with explosive risks, and needs to be stored under inert gas protection.
Adverse reaction spectrum under acute exposure
Respiratory irritation response
The volatile components of Propargylamine 98 (relative vapor density>1) can enter the human body through inhalation, causing irritation to the upper respiratory tract mucosa. Clinical manifestations include:
Immediate response: burning throat, coughing, shortness of breath, symptoms usually occur within 30 minutes after exposure.
Dose effect: When the concentration in the air reaches 50ppm, 50% of the exposed individuals will experience significant respiratory irritation symptoms; When the concentration reaches 100ppm, almost all exposed individuals will experience difficulty breathing.
Pathological mechanism: The alkynyl structure covalently binds to respiratory mucosal proteins, leading to impaired mucosal barrier function and triggering the release of inflammatory factors.
Digestive tract injury
Accidental ingestion or ingestion of Propargylamine 98 can cause serious gastrointestinal damage:
Acute corrosion: Pure contact with oral mucosa can cause mucosal edema and ulceration within 0.5 hours, and in severe cases, gastrointestinal perforation may occur.
Systemic toxicity: After absorption, it enters the liver through the portal vein system, inducing abnormal activation of cytochrome P450 enzyme system and producing free radicals to damage liver cells. Animal experiments have shown that a single oral LD50 is 200mg/kg (rat model).
Central nervous system inhibition
Propargylamine 98 can pass through the blood-brain barrier and exert inhibitory effects on the central nervous system
Neurotransmitter interference: Competitive inhibition of monoamine oxidase (MAO) activity leads to abnormal metabolism of neurotransmitters such as serotonin and dopamine, causing dizziness and ataxia.
Dose correlation: When the blood drug concentration reaches 0.5 μ g/mL, 10% of the exposed individuals experience attention deficit; When the concentration increased to 2 μ g/mL, 50% of the exposed individuals experienced confusion.
Special risk: When used in combination with alcohol or other central nervous system inhibitors, it can produce a synergistic lethal effect. Animal experiments have shown that the mortality rate of combined exposure is three times higher than that of single drug exposure.
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