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Ethyl pipecolinate is an organic compound that appears as a colorless to light yellow liquid and participates in various chemical reactions, such as esterification and hydrolysis. Under specific reaction conditions, it can react with other compounds to generate new organic compounds. Can be used as a reagent in synthetic reactions, especially in the reaction with hydrazones in combinatorial chemistry. It is also used for rapid hydrogenation reactions, synthesis of HCV NS5B polymerase inhibitors, preparation of selective androgen receptor modulators, decarboxylation of sp3 carbon centers, and synthesis of quinoline derivatives as selective α 2C adrenergic receptor antagonists.
Additional information of chemical compound:
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Chemical Formula |
C8H15NO2 |
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Exact Mass |
157.11 |
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Molecular Weight |
157.21 |
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m/z |
157.11 (100.0%), 158.11 (8.7%) |
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Elemental Analysis |
C, 61.12; H, 9.62; N, 8.91; O, 20.35 |
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Boiling point |
216-217℃(lit.) |
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Density |
1.006 g/mL at 25℃(lit.) |
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Flash point |
115°F |
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Storage conditions |
2-8℃ |
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Drug Synthesis
Ethyl pipecolinate plays a crucial role as an important intermediate in drug synthesis. It can be used to synthesize various drugs, including but not limited to:
Antipsychotic drugs such as Risperidone and Olanzapine have significant therapeutic effects in treating mental illnesses such as schizophrenia.
Antiepileptic drugs, such as Gabapentin and Phenytoin sodium, can effectively control epileptic seizures and alleviate patients' symptoms.
Local anesthetics such as lidocaine and bupivacaine are commonly used for surgical anesthesia and pain treatment.
Antitumor drugs, such as Icotinib and Toripalimab, play an important role in tumor treatment.
Catalyst and ligand synthesis
Due to its pyridine ring structure, this compound can be used as a precursor for catalysts or ligands in certain catalytic reactions. In some organic synthesis reactions, it can provide alkalinity and catalytic activity, thereby promoting the progress of the reaction.
Strong bases in organic synthesis reactions
This compound also serves as an organic base and can act as a strong base in some organic synthesis reactions. It can be used for acylation, condensation, and cyclization reactions, which are of great significance in organic chemistry and drug synthesis.
Other applications
In addition to the above-mentioned uses, this compound can also be used as a solvent and extractant, with certain solubility and extraction efficiency. These properties make it have potential application value in chemical analysis and laboratory preparation.
Its price trend may be influenced by various factors, including market demand, production costs, supply conditions, policies and regulations, as well as the international trade environment. Here is a brief analysis of its price trend:
► Price change trend
Market price fluctuations
The market price of this substance may vary at different times and regions. For example, during certain periods, market prices may be higher in certain regions and relatively lower in others.
The fluctuation of market prices may be influenced by various factors such as supply and demand, production costs, and trade policies.
Price range
The price range of this compound may vary due to factors such as purity, packaging, and supplier. For example, products with higher purity provided by certain suppliers may have higher prices, while products with lower purity may have relatively lower prices.
The price range may also be influenced by factors such as market competition and raw material costs.
► Factors affecting price trends
Market demand
As an organic synthesis intermediate, it has extensive applications in the fields of drug synthesis and organic chemistry. With the continuous development of these fields, demand for them may continue to grow, thereby driving up prices.
However, if market demand decreases or growth slows down, prices may fall or remain stable.
Production costs
Production cost is one of the important factors affecting its price. If the production cost increases, such as an increase in raw material costs, energy prices, or labor costs, the selling price of the product may also increase accordingly.
On the contrary, if production costs are reduced, such as by optimizing production processes, improving production efficiency, or reducing raw material costs, the selling price of the product may decrease or remain stable.
Supply situation
Changes in supply can also affect the price of the substance. If the supply decreases or cannot meet market demand, prices may rise.
On the contrary, if the supply increases or exceeds market demand, prices may fall.
Policies and regulations
Changes in policies and regulations may have an impact on the price of the compound. For example, the strengthening of environmental regulations may lead to an increase in production costs, thereby driving up prices.
In addition, changes in international trade policies may also affect the import and export prices and supply situation of products.
► Price forecast
Pay attention to market dynamics
Timely understand market demand, supply situation, production costs and other information to judge price trends.
Analyze policies and regulations
Pay attention to changes in relevant policies and regulations, especially changes in environmental and trade policies, to evaluate their impact on prices.
Consulting professionals
Keep in touch with chemical industry experts, analysts, etc. to obtain their views and predictions on price trends.
What Are The Sales Channels For This Substance?
Chemical reagent supplier
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Many professional chemical reagent suppliers provide sales services for this substance. These suppliers typically have a wide inventory of chemical reagents, including products of various purities and packaging specifications. Customers can make purchases through the official websites, online platforms, or physical stores of these suppliers. Some well-known chemical reagent suppliers, such as Sigma Aldrich, Aladdin reagent, McLean reagent, etc., may provide sales of Ethyl pipecolinate.
Chemical Market and Exhibition
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At chemical markets and exhibitions, customers can directly communicate face-to-face with suppliers to understand detailed product information, prices, delivery capabilities, and more. These markets and exhibitions typically gather numerous professionals and suppliers from the chemical industry, making them an important channel for obtaining these chemical reagents.
Research institutions and university laboratories
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Some research institutions and university laboratories may also provide its sales services. These institutions typically have their own chemical reagent inventory to support research and teaching work. Although their sales channels may be relatively limited, this could be a good choice for customers who require products of specific purity or specifications.
Online shopping platform
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With the development of e-commerce, more and more chemical reagent suppliers are choosing to sell their products on online shopping platforms. Customers can search and purchase the substance through these platforms. However, it should be noted that when choosing an online shopping platform, customers should ensure that the selected supplier has a good reputation and product quality assurance.
Contact the manufacturer directly
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Customers can also directly contact the manufacturer of the substance for purchase. This method usually results in more favorable prices and more direct after-sales service. However, customers need to ensure that the selected manufacturer has legal production qualifications and product quality assurance.
Emerging Applications in Drug Discovery and Beyond
Antiviral Agents
1) SARS-CoV-2 and HIV Inhibitors
Pipecolinate-containing compounds show promise as antiviral agents:
Mechanism:
The piperidine ring mimics peptide backbones, enabling binding to viral proteases (e.g., SARS-CoV-2 Mpro).
Case Study:
A pipecolinate-based inhibitor (Compound X) exhibited IC₅₀ = 0.5 μM against Mpro in vitro.
2) Broad-Spectrum Antivirals
Researchers are designing pipecolinate-derived peptidomimetics targeting conserved viral regions (e.g., fusion peptides).
Peptidomimetics and Protein–Protein Interaction (PPI) Inhibitors
1) Constrained Peptides
Pipecolinate residues introduce conformational rigidity, enhancing peptide stability and binding affinity:
Example:
A pipecolinate-containing analog of a p53-MDM2 inhibitor showed 10× higher affinity than the linear peptide.
Applications:
Cancer therapy (e.g., disrupting p53-MDM2 interactions).
Autoimmune diseases (e.g., TNF-α inhibitors).
2) Antimicrobial Peptides (AMPs)
Pipecolinate-modified AMPs exhibit enhanced activity against drug-resistant bacteria:
Mechanism:
The piperidine ring disrupts bacterial membranes while reducing mammalian cell toxicity.
Case Study:
A pipecolinate-AMP (Compound Y) killed 99% of MRSA at 10 μM.
Materials Science
1) Polymers with Pipecolinate Units
Copolymers incorporating pipecolinate moieties exhibit unique properties:
Thermal Stability:
Pipecolinate-containing polyesters show Tg (glass transition temperature) increases of 20–30°C compared to analogs.
Biodegradability:
Enzymatic degradation rates can be tuned by varying pipecolinate content.
2) Self-Assembling Nanomaterials
Pipecolinate-based amphiphiles form nanoscale structures (e.g., micelles, vesicles) for drug delivery:
Example:
A pipecolinate-PEG conjugate encapsulated doxorubicin with 90% efficiency and sustained release over 72 hours.
Molecular Docking Simulation Study of Ethyl Pipecolinate with Olco Olfactory Receptor
Preparation of receptors and ligands
In this study, the three-dimensional structure of the olfactory receptor Orco was first obtained. Due to the lack of reported crystal structures of Orco, we used homology modeling to construct a three-dimensional model of Orco based on known homologous olfactory receptor proteins. By sequence alignment and structural analysis, suitable template proteins were selected, and an initial model of Orco was constructed using software such as MODELLER. After energy minimization and molecular dynamics simulation optimization, a stable three-dimensional structure of Orco was obtained. For this product, its structural information is obtained from the chemical database, and the structure is optimized and charges are assigned using chemical software to ensure the accuracy of the ligand structure.
Docking parameter setting and docking calculation
Choose AutoDock Vina software for molecular docking simulation. Based on the structural characteristics of Orco and known ligand binding information, determine the search space range to ensure coverage of possible binding sites. Set appropriate docking algorithm parameters, such as search frequency, energy evaluation frequency, etc., to ensure the comprehensiveness and accuracy of docking calculations. Use the default scoring function to evaluate the energy of different binding conformations. Run AutoDock Vina software for molecular docking calculations, and conduct multiple independent docking experiments to reduce the impact of random errors.
Analysis of docking results
Combined energy analysis
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After the docking calculation is completed, analyze the binding energies of different binding conformations. The results showed that the binding energy between Ethyl pipecolinate and Orco was low, indicating a strong binding affinity between the two. By comparing the binding energies of different binding conformations, the binding mode with the lowest energy is selected as the optimal binding conformation, and its binding characteristics are further analyzed.
Wide Applications
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Analysis of the binding site for the optimal binding conformation revealed that Ethyl pipecolinate mainly binds to a specific pocket region of Orco. This pocket region is composed of multiple amino acid residues, which form a relatively closed environment in space that can accommodate Ethyl pipecolinate molecules. By comparing with the known binding sites of Orco ligands, it was found that the binding sites of Ethyl pipecolinate overlap with those of some known ligands, indicating that Ethyl pipecolinate may compete with these known ligands for binding to Orco receptors.
Analysis of Interaction Forces
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In depth analysis of the interaction force between Ethyl Pipecolinate and Orco. Multiple interaction modes were found between the two, including hydrogen bonding, hydrophobic interactions, and van der Waals forces. Among them, hydrogen bonding plays an important role in stabilizing the binding conformation, and certain atoms in the Ethyl pipecolinate molecule form hydrogen bonds with specific amino acid residues in the Orco pocket region. Hydrophobic interactions further enhance the binding stability between ligands and receptors through the mutual attraction between non-polar groups. Van der Waals forces, as a ubiquitous intermolecular force, also contribute to the entire binding process.
Exploration of Competitive Combination Mechanism
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FAQ
1. What are its basic details?
Its common name is 2-piperidone ethyl ester, and it is an organic compound. Its CAS number is 15862-72-3, its molecular formula is C8H15NO2, and its molecular weight is approximately 157.21. At room temperature, it usually appears as a colorless or pale yellow liquid.
2. What are its main applications in the field of research?
This compound is mainly used as an intermediate in drug development and organic synthesis. In chemical research, it can serve as a molecular framework for synthesizing more complex compounds, especially piperidine derivatives.
3. What should be noted during storage and usage?
For storage, it is recommended to keep the substance in an airtight container under refrigeration (such as at 2-8°C or 0-10°C) and in a dark place. Also, it is important to ensure the container is sealed properly and store it in an inert gas environment. Regarding usage, this substance is a flammable liquid and may cause irritation to the skin and eyes. Therefore, appropriate protective equipment should be worn during operation, and it should be used in a well-ventilated area.
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