1403815-82-6

Basic information

• Product Name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzoate
• Synonyms: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzoate
• CAS NO: 1403815-82-6
• Molecular Weight: 289.291
• Mol File: 1403815-82-6.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzoate(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzoate(1403815-82-6)
• EPA Substance Registry System: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzoate(1403815-82-6)

Safety Data

• Hazardous Substances Data: 1403815-82-6(Hazardous Substances Data)

Upstream product

• 99-94-5 p-Toluic acid 
• 30575-42-9 toluene-4-sulfonic acid 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester 
• 443-48-1 metronidazole 
• 10347-11-2 4-(methylbenzoyl)imidazoline 
• 13182-89-3 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate 

Relevant articles and documents

Metronidazole aryloxy, carboxy and azole derivatives: Synthesis, anti-tumor activity, QSAR, molecular docking and dynamics studies

A series of novel metronidazole aryloxy, carboxy and azole derivatives has been synthesized and their cytotoxic activities on three cancer cell lines were evaluated by MTT assay. Compounds 4m, 4l and 4d showed the most potent cytotoxic activity (IC50s less than 100 μg/mL). Apoptosis was also detected for these compounds by flow cytometry. Docking studies were performed in order to propose the probable target protein. In the next step, molecular dynamics simulation was carried out on the proposed target protein, focal adhesion kinase (FAK, PDB code: 2ETM), bound to compound 4m. As, 4m showed a potent cytotoxic activity and an acceptable apoptotic effect, it can be a potential anticancer candidate that may work through inhibition of FAK.

Metronidazole esters: A new class of antiglycation agents

A series of metronidazole ester derivatives 1-34 has been synthesized with the aim of developing new leads with antiglycation activity. The in vitro evaluation of antiglycation potential of 1-34 showed that the ester derivatives 28, 16, and 3 have IC50 values 218.97 ± 2.5, 245.3 ± 5.1, and 278.6 ± 0.8 μM, respectively, comparable to the standard agent, rutin (IC50 = 294.5 ± 1.50 μM). The study identifies a new class of potent antiglycation agents. A structure-activity relationship has also been evaluated. All the compounds were characterized by using spectroscopic techniques, including 1H NMR, IR, and EI-MS.