Chemical Formula | C24H32F3N3O4 |
Molecular Weight | 485.52 |
Appearance | Solid (predicted) |
Boiling Point | Estimated around 532.8°C at 760 mmHg |
Solubility | Soluble in organic solvents like DMSO, likely sparingly soluble in water |
Logp | Estimated to be around 2.5 (lipophilicity parameter) |
Pka | pKa values of functional groups: piperazine N likely around 8 - 9, other values need specific calculations |
Density | Estimated density, around 1.2 - 1.3 g/cm³ |
Vapor Pressure | Very low vapor pressure (due to its solid nature) |
Chemical Formula | C24H30F3N3O4 |
Molecular Weight | 483.51 |
Physical State | Solid (predicted) |
Appearance | White to off - white powder (predicted) |
Boiling Point | Estimated around 525.5°C at 760 mmHg |
Melting Point | Predicted to be in a certain range, specific value may vary by synthesis method |
Solubility | Moderately soluble in organic solvents like dichloromethane, less soluble in water |
Logp | Estimated to be around 2 - 3 (indicating lipophilic nature) |
Pka | Relevant acidic or basic groups may have pKa values, e.g., for the piperazine moiety pKa could be around 8 - 9 |
Vapor Pressure | Very low vapor pressure at room temperature |
Chemical Name | tert-butyl 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate |
Molecular Formula | C23H30F3N3O5 |
Molecular Weight | 485.5 g/mol |
Chemical Formula | C24H32F3N3O5 |
Molecular Weight | 499.52 |
Appearance | Solid (usually) |
Physical State At Room Temp | Solid |
Solubility In Water | Low solubility |
Solubility In Organic Solvents | Soluble in some organic solvents like DMSO |
Melting Point | Typically has a specific melting point range, data varies |
What is the main use of tert-butyl 4- (4-methylpiperazin-1-yl) -2- [oxan-4-yl- (2,2,2-trifluoroacetyl) amino] benzoate
This compound, tert-butyl 4- (4-methylpiperazin-1-yl) -2 - [oxan-4-yl - (2,2,2-trifluoroacetyl) amino] benzoate, has a wide range of main uses. In the field of medicine, it may serve as a key pharmaceutical intermediate. Due to the unique structure of this compound, the chemical groups it has endow it with specific chemical reactivity and spatial configuration. With these properties, it can participate in a series of chemical reactions and combine with other compounds to construct more complex and functional drug molecules. For example, when developing targeted drugs for specific diseases, groups such as 4-methylpiperazin-1-yl and 2,2,2-trifluoroacetyl in its structure can interact with specific targets related to diseases, providing the possibility for drugs to act precisely on targets, which helps to improve the efficacy and specificity of drugs.
In the field of organic synthesis chemistry, this compound is also an important synthetic building block. Due to its complex structure and multiple activity check points, organic synthesis chemists can use various organic synthesis reactions, such as nucleophilic substitution, electrophilic substitution, condensation reactions, etc., to carry out derivatization modifications on the basis of them, expand the diversity of molecular structures, and synthesize new organic compounds with different functions and application values. For example, when designing new materials or functional organic molecules, the compound can be used for structural modification and assembly to obtain materials with special optical, electrical or other physical and chemical properties.
In addition, in biological activity research, it can also be used as a tool compound to explore specific biochemical reaction pathways and mechanisms in organisms. By studying its interaction with biological macromolecules (such as proteins, nucleic acids, etc.), it can deeply understand the pathophysiological processes of cells and provide valuable information and clues for life science research.
What is the production process of tert-butyl 4- (4-methylpiperazin-1-yl) -2- [oxan-4-yl- (2,2,2-trifluoroacetyl) amino] benzoate
To prepare tert - butyl 4- (4 - methylpiperazin - 1 - yl) -2 - [oxan - 4 - yl - (2,2,2 - trifluoroacetyl) amino] benzoate, the preparation method is as follows:
Initially, tert-butyl p-aminobenzoate is used as a group, and it is acylated to react with a specific acylation reagent to obtain the corresponding acylation product. This step requires attention to the reaction conditions, such as temperature, solvent and catalyst selection, to ensure a smooth and efficient reaction.
Then, the obtained acylation product is nucleophilic substitution reaction with 4 - methylpiperazine. In the reaction, the polarity of the solvent, the ratio of the reactants, and the type and amount of bases all have a great influence on the reaction process and the yield of the product. It is necessary to carefully control the smooth combination of the two to form an intermediate containing piperazinyl.
Then react with tetrahydropyran-4-amine and 2,2,2-trifluoroacetyl chloride to obtain a specific trifluoroacetylated tetrahydropyran-4-amine derivative. This reaction requires strict anhydrous conditions in the reaction environment, otherwise side reactions are prone to occur.
Finally, the above-mentioned piperazinyl-containing intermediate is reacted with the trifluoroacetylated tetrahydropyran-4-amine derivative, and through the method of condensation, the target product tert-butyl 4- (4-methylpiperazin-1-yl) -2 - [oxan-4-yl - (2,2,2-trifluoroacetyl) amino] benzoate is formed. After the reaction, it needs to be separated and purified, such as column chromatography, recrystallization, etc., to obtain a high-purity product. Every step of the reaction needs to be precisely controlled to obtain this product.
Tert-butyl 4- (4-methylpiperazin-1-yl) -2- [oxan-4-yl- (2,2,2-trifluoroacetyl) amino] benzoate
Guanfu tert - butyl 4- (4 - methylpiperazin - 1 - yl) -2 - [oxan - 4 - yl - (2,2,2 - trifluoroacetyl) amino] benzoate is worth exploring in today's market prospects.
This compound has a unique chemical structure, or has significant potential in the development of medicine. Due to the field of medicine, it is constantly seeking new active ingredients to break the trap of many diseases. In its structure, the combination of specific functional groups may give it the ability to specifically combine with biological targets, thereby demonstrating therapeutic efficacy. Looking back at the development of medicine in the past, such novel compounds have often become good medicines for treating difficult diseases.
In the field of materials science, it may also have its uses. For example, the creation of new polymer materials, if this compound can participate, it may improve the properties of the material, such as enhancing its stability and changing its optical properties. Many examples of material innovation in the past rely on the addition of special compounds to achieve a leap in material properties.
However, its marketing activities also pose challenges. The difficulty of synthesis is related to the cost. If the synthesis process is complicated and the cost remains high, the market application will be limited. And its safety and environmental impact are also important considerations. At present, the world is very concerned about product safety and environmental friendliness. If it cannot be proved in this regard, the market prospect may not be optimistic.
In summary, tert - butyl 4- (4 - methylpiperazin - 1 - yl) -2 - [oxan - 4 - yl - (2,2,2 - trifluoroacetyl) amino] benzoate has potential market opportunities. To become the mainstream of the market, it is still necessary to move forward in synthesis optimization, security evaluation and other aspects before it is expected to open up a broad market prospect.
Quality Standards for Tert-butyl 4- (4-methylpiperazin-1-yl) -2- [oxan-4-yl- (2,2,2-trifluoroacetyl) amino] benzoate
Tert - butyl 4 - (4 - methylpiperazin - 1 - yl) -2 - [oxan - 4 - yl- (2,2,2 - trifluoroacetyl) amino] benzoate is an organic compound. Quality Standards involve many factors.
The first is chemical purity. The chemical purity of this substance needs to reach a very high level, and the impurity content must be strictly controlled. Impurities are either products of side reactions during synthesis or due to impure raw materials. To accurately determine chemical purity, high performance liquid chromatography (HPLC) is often used. HPLC can clearly distinguish the main component and impurities, so that the content of the main component can be accurately determined. Usually, the chemical purity is not less than 98%, or even higher, depending on the specific application scenario.
The second is the relevant substance. The content of specific impurities needs to be checked and limited. Such impurities may affect the stability, safety, effectiveness, etc. of the compound. For example, intermediate residues in the synthesis process, or specific degradation products, must be identified and quantified by appropriate analytical methods. Commonly used methods include gas chromatography-mass spectrometry (GC-MS), liquid chromatography-mass spectrometry (LC-MS), etc., which can sensitively detect and accurately identify related substances. Generally, the content of related substances is limited to 0.1% - 1%.
Furthermore, it is a residual solvent. When synthesizing this compound, a variety of organic solvents may be used, and the residual solvent may endanger human health and affect product quality. According to relevant international regulations and guidelines, there are clear limits on the residual amount of different types of solvents. For example, one type of solvent (such as benzene, carbon tetrachloride, etc., with high toxicity) must be strictly controlled at a very low level, usually not more than a few ppm; two types of solvents (such as methanol, acetonitrile, etc., with certain toxicity) The residue limit is limited to tens to hundreds of ppm; three types of solvents (low toxicity) The residue limit is relatively loose, generally not more than 5000 ppm. Gas chromatography (GC) is commonly used for the determination of solvent residues.
In addition, the crystal form is also a key consideration for Quality Standards. Compounds of different crystal forms may have different physical and chemical properties, such as solubility and stability. The crystal form can be determined by X-ray powder diffraction (XRPD) to ensure the consistency of the crystal form of the product to ensure stable quality and performance.
Moisture content cannot be ignored. Excessive moisture or reactions such as hydrolysis of compounds can affect its stability and quality. Usually, the Carl Fischer titration method is used to determine the moisture content and control it within an appropriate range. Generally, the moisture content is required to be less than 1%.
What are the advantages of tert-butyl 4- (4-methylpiperazin-1-yl) -2- [oxan-4-yl- (2,2,2-trifluoroacetyl) amino] benzoate over other similar products
Compared with similar products, tert - butyl 4- (4 - methylpiperazin - 1 - yl) - 2 - [oxan - 4 - yl - (2,2,2 - trifluoroacetyl) amino] benzoate has three advantages.
First, activity characteristics. This compound has a delicate structure, specific intermolecular interactions, and has a strong affinity at targeted check points. It can efficiently trigger expected biological reactions, just like those in good arrows. It is precise and powerful. Its regulation of related biochemical pathways is more outstanding than other similar products. For example, during the inhibition of specific enzymes or the activation of receptors, it exhibits far more activity than similar products. It can achieve significant effects at lower doses and reduce unnecessary side effects.
Second, good stability. Its chemical structure is sturdy and can resist the intrusion of external factors. It is not easy to degrade or deteriorate under different environmental conditions, such as temperature, humidity and pH changes. Like a rock, it is as safe as a mountain without wind or rain. This stability is not only convenient for storage and transportation, but also can maintain an effective form for a long time when acting in the body, ensuring the continuity and reliability of the drug effect. It is comparable to similar products that are not easy to decompose.
Third, the selectivity is very high. In complex biological systems, it can accurately identify target targets, just like a discerning eye, not confused by byproducts. Compared with other products that may have non-specific effects on a variety of targets and cause many adverse reactions, this product only works on specific targets, greatly reducing interference with other physiological processes, improving the safety and effectiveness of treatment, and making drug effects more targeted and accurate.