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4-iodopyrazole is an organic compound with the chemical formula C4H3IN2, CAS 3469-69-0. It is a white to pale yellow solid powder, easily soluble in chloroform, ethanol, and sodium hydroxide solutions, and insoluble in water. It can be synthesized through various methods, for example, it can be prepared by aromatic nucleophilic substitution reaction of 2,3-butanedione in the presence of pyridine iodide. In addition, it can also be obtained through the hydrogenation reduction of nitropyrazole or the iodization reaction of pyrazole chloride. In pharmaceutical chemistry, it is an important intermediate and ligand that can be used to synthesize a series of bioactive compounds, such as agonists, inhibitors, receptor antagonists, etc. In addition, it can also be used as a luminescent material for the synthesis of organic light-emitting diodes (OLEDs). It also has certain application value in other fields. For example, in chemical synthesis, it can be used as an intermediate or catalyst in organic synthesis reactions; In the synthesis of new materials such as metal organic frameworks (MOFs), it can also serve as one of the important building blocks.
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Chemical Formula |
C3H3IN2 |
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Exact Mass |
194 |
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Molecular Weight |
194 |
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m/z |
194 (100.0%), 195 (3.2%) |
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Elemental Analysis |
C, 18.58; H, 1.56; I, 65.42; N, 14.44 |
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4-iodopyrazole, as an important organic compound, plays an indispensable role in the field of pharmaceutical chemistry. Its unique molecular structure and properties endow it with extensive applications in drug synthesis, drug intermediates, and drug activity.
In the field of drug synthesis, it has received widespread attention due to its unique antibacterial and antiviral properties. It can serve as an important raw material for the synthesis of quinolone and alkylpyrazine alcohol drugs, which are widely used in clinical practice to treat diseases such as bacterial and viral infections. For example, certain quinolone drugs have shown significant advantages in treating urinary tract infections, respiratory infections, gastrointestinal infections, etc. due to their high efficiency, low toxicity, broad-spectrum antibacterial properties. Alkylpyrazinols, with their unique antiviral mechanism, play an important role in the treatment of influenza, AIDS and other viral infectious diseases.
2. The synthesis basis of anti-cancer drugs
In addition to antibacterial and antiviral drugs, it can also be used to synthesize some anti-cancer drugs. These anti-cancer drugs can inhibit the growth and spread of cancer cells through specific mechanisms of action, providing new ideas and means for tumor treatment. Although the specific types of drugs and treatment effects vary depending on the type of drug and individual patient differences, the importance of product as an important raw material for the synthesis of anti-cancer drugs cannot be ignored.
The introduction of this substance can also bring diversity to the drug structure. By changing the connection between the substance and other drug molecules or introducing different substituent groups, drug molecules with different biological activities can be synthesized. The expansion of this structural diversity not only helps to discover new drug activities, but also optimizes the pharmacological properties and pharmacokinetic parameters of drugs.
4. Research on antibacterial and antiviral activities
The research on the antibacterial and antiviral activities of this substance and its derivatives has always been a hot topic in the field of pharmaceutical chemistry. Through in vitro experiments and animal experiments, researchers have found that this substance and its derivatives have good inhibitory and bactericidal effects on certain bacteria and viruses. These research findings not only provide new ideas and methods for the development of antibacterial and antiviral drugs, but also contribute to a deeper understanding of the mechanisms of action and resistance of these drugs.
In addition to antibacterial and antiviral activities, this substance and its derivatives also have certain anti-cancer activities. Researchers have found through in vitro experiments and animal experiments that certain 4-iodopyrazole derivatives can inhibit the growth and spread of cancer cells, and induce cancer cell apoptosis. These research findings provide new directions and target compounds for the development of anti-cancer drugs.
6. Improving drug synthesis efficiency
In the process of drug synthesis, selecting appropriate intermediates is of great significance for improving synthesis efficiency and reducing costs. It as an important pharmaceutical intermediate, has a wide range of application prospects in drug synthesis due to its unique molecular structure and properties. For example, in the synthesis of certain complex structured drugs, it can be introduced as an intermediate to simplify the synthesis steps and improve synthesis efficiency.
The synthetic route of 4-Iodopyrazole can be realized through the following steps:
1. First, react 2-bromopyridine and diethyl malonate under basic conditions to generate 2-acetoxy-5-bromopyridine.
2. React 2-acetoxy-5-bromopyridine and ethyl acetate in the presence of potassium hydroxide to generate 4-acetoxypyrazol-5-one.
3''Reaction of 4-acetoxypyrazol-5-one and potassium iodide in the presence of cuprous chloride produces product.
4. Finally, hydrogen iodide is eliminated by heating a mixture of it and potassium hydroxide to obtain the final product.
The complete reaction scheme is as follows:
2-bromopyridine + diethyl malonate + strong base → 2-acetoxy-5-bromopyridine
2-Acetoxy-5-bromopyridine + ethyl acetate + potassium hydroxide → 4-acetoxypyrazol-5-one
4-Acetoxypyrazol-5-one + potassium iodide + cuprous chloride → C3H3IN2
C3H3IN2 + KOH → C3H3IN2-elimination → C3H3IN2
4-Iodopyrazole laboratory synthesis route:
In a dry reaction flask, mix 2-bromopyridine and diethyl malonate. A small amount of sodium ethanol solution was added and the mixture was stirred until completely dissolved. The acidity of the reaction solution was reduced with diethyl sulfate.
01
In the ice bath, slowly add dilute potassium hydroxide solution, and continue to react in the ice bath for 1 hour. The reaction solution turned orange-yellow and precipitated out.
02
Transfer the reaction solution to an Erlenmeyer flask, wash with ethyl acetate three times, and collect the washing solution in the same container. The washes are combined with the reactants and the solvent is removed. The product is 2-acetoxy-5-bromopyridine.
03
In a dry reaction flask, mix 2-acetoxy-5-bromopyridine and ethyl acetate, add potassium carbonate and potassium iodide. Heat to boiling and continue heating for 1 hour, the reaction solution turns dark red.
04
In an ice bath, add cuprous chloride and continue to stir for 5 minutes. Add 10% potassium hydroxide solution, continue stirring for 5 minutes, and the reaction solution turns black.
05
Transfer the reaction solution to a Erlenmeyer flask, wash with chloroform three times, and collect the washing solution in the same container. The washes are combined with the reactants and the solvent is removed.
06
In a dry reaction flask, mix product and potassium hydroxide, add water and absolute ethanol. Heat to boiling and continue heating for 2 hours to eliminate hydrogen iodide.
07
What are the side effects of this substance?
1.Chemical properties and potential risks
Thrill
This substance may cause irritation to the eyes, skin, and respiratory tract. This is due to the possible chemical reactions and physical stimuli caused by the iodine atom and pyrazole ring in its chemical structure.
Toxicity
Although the substance itself is not directly used as a drug, it may produce toxic by-products or residues during the synthesis process when used as a pharmaceutical intermediate. The accumulation of these substances in the human body may have a negative impact on human health.
Environmental pollution
When used in the agricultural field, this substance or its metabolites may enter water bodies and soil through runoff and infiltration, causing pollution to the environment. This type of pollution may have long-term impacts on ecosystems and human health.
2.Precautions for use
- Personal protection: When handling this substance, appropriate personal protective equipment such as chemical protective goggles, gloves, and respiratory protective equipment should be worn to prevent skin and eye contact as well as inhalation.
- Storage and transportation: It should be stored in a dry, well ventilated place and kept away from sources of fire and heat. During transportation, it is necessary to ensure that the packaging is intact and in compliance with relevant transportation regulations.
- Environmental monitoring: In agricultural areas where this compound is used, regular environmental monitoring should be conducted to assess its potential impact on the environment and ecosystems.
3.Potential health impacts (based on indirect exposure)
- Skin contact: may cause skin irritation, redness, or allergies.
- Eye contact: may cause eye pain, tears, or blurred vision.
- Inhalation: May cause respiratory irritation, coughing, or difficulty breathing.
- Ingestion: Ingestion of this compound or its related products may cause discomfort, nausea, vomiting, or other toxic symptoms in the digestive system.
Market size and growth potential
Global market size: According to relevant reports, the global market size of this substance has shown a stable growth trend in the past few years and is expected to continue to grow in the coming years. The specific market size data may vary depending on different reports and statistical methods, but the overall growth trend is clear.
Chinese market: As one of the world's important chemical markets, China's demand for this substance is also constantly increasing. It is expected that the compound growth rate of 4-iodopyrazole in the Chinese market will remain at a high level in the coming years, demonstrating strong growth potential.
Competitive landscape and major manufacturers
Competition pattern: The global market competition pattern is relatively dispersed, but top manufacturers occupy a certain market share. The competitive landscape in the Chinese market is also constantly changing, with both local and foreign manufacturers actively competing for market share.
Main manufacturers: The main manufacturers of this substance worldwide include Changzhou Guanjia Chemical Co., Ltd., Cangzhou Purui Oriental Technology Co., Ltd., etc. These manufacturers have certain advantages in production technology, product quality, and market share.
Application Fields and Market Demand
Application areas: This compound has a wide range of applications in pharmaceutical intermediates, pesticide intermediates, dye intermediates, and other fields. With the continuous development of these fields, the demand for this compound will also continue to increase.
Market demand: The pharmaceutical industry's increasing demand for high-quality substances has driven its market growth. The demand for it in the pesticide and dye industries is also steadily increasing, providing sustained momentum for its market.
Development Trends and Opportunities
Technological innovation: With the advancement of technology and the improvement of processes, its production efficiency and product quality will continue to improve. This will help reduce production costs and enhance market competitiveness.
Environmental requirements: With the increasingly strict environmental regulations, higher requirements have been put forward for its production and use. This will drive the industry towards a more environmentally friendly and sustainable direction.
Diversified market demand: With the continuous expansion of application fields and the diversification of market demand, the use of this substance will become more extensive. This will provide more development opportunities and market space for the industry.
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