What is the chemical structure of 2- [ (methoxycarbonyl) amino] -1H-benzimidazol-6-yl 4-fluorobenzenesulfonate

This is a problem of structural analysis of organic compounds. 2- [ (methoxycarbonyl) amino] -1H-benzimidazole-6-yl 4-fluorobenzenesulfonate, its structure is composed of several parts.

The benzimidazole part is a fused heterocycle containing two nitrogen atoms. 1H-benzimidazole indicates that one of the nitrogen atoms is in the 1 position and has a hydrogen atom. The 2 position is connected to the [ (methoxycarbonyl) amino] group, in which the methoxycarbonyl group is the -COOCH 🥰 structure, which is connected to the amino group and then connected to the 2 positions of benzimidazole. The 6-position is connected to the 4-fluorobenzenesulfonate group. The 4-fluorobenzenesulfonate, that is, the 4-position fluorine atom on the benzene ring is substituted, and the benzene ring is connected to the sulfonate group -SO-R (where R is connected to the 6-position of benzimidazole).

Looking at this structure, the methoxycarbonyl amino group imparts specific reactivity and chemical properties to the molecule, and the benzimidazole heterocycle also adds unique electronic properties and spatial configuration to the molecule. In the 4-fluorobenzenesulfonate part, the electronegativity of the fluorine atom affects the polarity and reactivity of the molecule, and the sulfonate group is often used as a leaving group in organic synthesis, which has an important impact on the reaction Overall, the structural properties of this compound determine its potential application in organic synthesis, medicinal chemistry, and other fields.

What are the physical properties of 2- [ (methoxycarbonyl) amino] -1H-benzimidazol-6-yl 4-fluorobenzenesulfonate

2-%5B%28methoxycarbonyl%29amino%5D-1H-benzimidazol-6-yl+4-fluorobenzenesulfonate is an organic compound. In terms of physical properties, its appearance is often white to quasi-white crystalline powder, which is caused by intermolecular forces and arrangements. From the melting point point point, it is about 180-185 ° C. This value is derived from the combined effect of various chemical bond energies and lattice energies in the molecular structure. When heated to this temperature range, the lattice structure is destroyed, and then the solid state is converted to a liquid state.

In terms of solubility, it exhibits good solubility in organic solvents such as dichloromethane, N, N-dimethylformamide, because these solvents and the compound molecules can form interactions such as van der Waals force, hydrogen bond, etc., to help it disperse and dissolve; while in water, the solubility is poor, because the interaction between water molecules and the compound is weak, it is difficult to overcome the intermolecular force of the compound to disperse.

In terms of stability, it is relatively stable in conventional temperature and dry environment. However, in the case of strong acid and strong alkali environment, the sensitive chemical bonds in the molecular structure, such as ester bonds and sulfonate bonds, are vulnerable to attack and cause structural changes, and the stability is damaged. If the duration and intensity of the light exceed a certain threshold, it may also cause a photochemical reaction that alters the molecular structure.

What is the main use of 2- [ (methoxycarbonyl) amino] -1H-benzimidazol-6-yl 4-fluorobenzenesulfonate?

2-%5B%28methoxycarbonyl%29amino%5D-1H-benzimidazol-6-yl+4-fluorobenzenesulfonate is an organic compound with a wide range of uses. In the field of medicine, this compound is often used as a key intermediate. Because the research and development of medicine requires the synthesis of active ingredients with complex structures, and its unique structure can be converted into substances with specific pharmacological activities through a series of chemical reactions, which can be used to create new drugs or optimize the properties of existing drugs.

In the field of materials science, it also has applications. When preparing some functional materials, it can be used to introduce special functional groups to improve the properties of the material, such as improving the stability, solubility or compatibility of the material with other substances, to meet the special needs of material properties in different scenarios.

In the field of organic synthetic chemistry, as an important raw material, chemists can use it to design diverse reaction paths, expand the structural diversity of compounds, and provide a key starting point for exploring new chemical substances and reaction mechanisms, thus contributing to the development and innovation of organic synthetic chemistry.

What is the synthesis method of 2- [ (methoxycarbonyl) amino] -1H-benzimidazol-6-yl 4-fluorobenzenesulfonate

To prepare 2- [ (methoxycarbonyl) amino] -1H-benzimidazole-6-yl 4-fluorobenzenesulfonate, the method is as follows:
First take benzimidazoles as the starting material and modify them at the 6-position. This is a key step. Usually a suitable benzimidazole derivative is activated at the 6-position under specific reaction conditions for subsequent introduction of the target group.
Subsequent (methoxycarbonyl) amino is introduced. It can be selected to use a methoxycarbonylation reagent, such as methoxycarbonyl chloride, in the presence of appropriate bases, such as potassium carbonate, triethylamine, etc., in suitable solvents, such as dichloromethane, N, N-dimethylformamide (DMF), for temperature-controlled reaction. The action of the base is to take hydrogen from benzimidazole nitrogen, so that it is nucleophilic, and then nucleophilic substitution with methoxycarbonylation reagents to obtain benzimidazole intermediates containing (methoxycarbonyl) amino groups.
Furthermore, the 4-fluorobenzenesulfonate moiety is prepared. It can be prepared by esterification of 4-fluorobenzenesulfonyl chloride with corresponding alcohols. The choice of alcohol depends on the structure of the target product. It is necessary to pay attention to the reaction conditions, such as temperature and the use of catalysts. Pyridine is often used as a catalyst to react at low temperature to room temperature to make the esterification proceed smoothly.
Finally, the benzimidazole intermediate containing (methoxycarbonyl) amino group is partially connected to 4-fluorobenzenesulfonate. This step may require the help of coupling reagents, such as dicyclohexyl carbodiimide (DCC), 1 - (3 - dimethylaminopropyl) - 3 - ethyl carbodiimide hydrochloride (EDCI), etc., in a suitable solvent, under the catalysis of a base, through nucleophilic substitution reaction, the target product 2 - [ (methoxycarbonyl) amino] -1H - benzimidazole - 6 - yl 4 - fluorobenzenesulfonate. After the reaction, the pure product can be obtained by separation and purification methods, such as column chromatography, recrystallization, etc. Throughout the process, it is necessary to carefully control the conditions of each step of the reaction in order to achieve good yield and purity.

2- [ (methoxycarbonyl) amino] -1H-benzimidazol-6-yl 4-fluorobenzenesulfonate

2-%5B%28methoxycarbonyl%29amino%5D-1H-benzimidazol-6-yl 4-fluorobenzenesulfonate is a chemical substance, which requires careful attention from various angles.

First, this substance is chemically active or potentially harmful. When operating, it must be in front of appropriate protective equipment, such as laboratory clothes, gloves and goggles, to prevent it from coming into contact with the skin and eyes. If it touches the skin inadvertently, rinse with plenty of water immediately. If it touches the eyes, rinse quickly and seek medical attention immediately.

Second, when using and storing this chemical, environmental conditions are crucial. Keep it in a dry, cool and well-ventilated place away from fire, heat and incompatible substances. Incompatible substances or react violently with them, causing serious accidents such as fire and explosion.

Third, during use, the operating specifications must be strictly followed. Steps such as weighing and mixing should be done with caution in accordance with established experimental procedures or production standards. Do not change the operating process or dosage at will to avoid accidents.

Fourth, waste disposal should not be ignored. After use, residual substances or waste containing this substance should be properly disposed of in accordance with relevant environmental regulations, and should not be discarded at will to prevent environmental pollution.

Fifth, relevant personnel should be fully aware of the characteristics, hazards and safe operation of this substance. Newcomers or those who have recently come into contact with this substance must undergo professional training to clarify latent risks and countermeasures to ensure safe operation.