1239489-82-7

Basic information

• Product Name: 7-Bromo-2-methylbenzo[d]oxazole
• Synonyms: Benzoxazole, 7-bromo-2-methyl-;7-Bromo-2-methyl-1,3-benzoxazole;7-Bromo-2-methylbenzo[d]oxazole;7-BroMo-2-Methylbenzoxazole
• CAS NO: 1239489-82-7
• Molecular Formula: C8H6BrNO
• Molecular Weight: 212
• Mol File: 1239489-82-7.mol

Chemical Properties

• Boiling Point: 264.8±13.0 °C(Predicted)
• Appearance: /
• Density: 1.606±0.06 g/cm3(Predicted)
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: -0.03±0.30(Predicted)
• CAS DataBase Reference: 7-Bromo-2-methylbenzo[d]oxazole(CAS DataBase Reference)
• NIST Chemistry Reference: 7-Bromo-2-methylbenzo[d]oxazole(1239489-82-7)
• EPA Substance Registry System: 7-Bromo-2-methylbenzo[d]oxazole(1239489-82-7)

Safety Data

• Hazardous Substances Data: 1239489-82-7(Hazardous Substances Data)

Usage

Uses

Used in Organic Synthesis:
7-Bromo-2-methylbenzo[d]oxazole is used as a synthetic intermediate for the preparation of various organic compounds. Its unique structure allows for further functionalization and modification, making it a valuable building block in the synthesis of complex molecules.
Used in Medicinal Chemistry:
7-Bromo-2-methylbenzo[d]oxazole is used as a potential scaffold in the development of new pharmaceuticals. Its heterocyclic nature and substituents can be exploited to design molecules with specific biological activities, such as potential drug candidates for various therapeutic applications.
Used in Research and Development:
7-Bromo-2-methylbenzo[d]oxazole is used as a research compound in academic and industrial laboratories. It serves as a model system for studying the properties and reactivity of benzo[d]oxazole derivatives, as well as for exploring new synthetic routes and methodologies in organic chemistry.

Upstream product

• 1445-45-0 Trimethyl orthoacetate 
• 28165-50-6 2-amino-6-bromophenol 

Relevant articles and documents

Iridium-catalyzed C-H borylation of heteroarenes: Scope, regioselectivity, application to late-stage functionalization, and mechanism

A study on the iridium-catalyzed C-H borylation of heteroarenes is reported. Several heteroarenes containing multiple heteroatoms were found to be amenable to C-H borylation catalyzed by the combination of an iridium(I) precursor and tetramethylphenanthroline. The investigations of the scope of the reaction led to the development of powerful rules for predicting the regioselectivity of borylation, foremost of which is that borylation occurs distal to nitrogen atoms. One-pot functionalizations are reported of the heteroaryl boronate esters formed in situ, demonstrating the usefulness of the reported methodology for the synthesis of complex heteroaryl structures. Application of this methodology to the synthesis and late-stage functionalization of biologically active compounds is also demonstrated. Mechanistic studies show that basic heteroarenes can bind to the catalyst and alter the resting state from the olefin-bound complex observed during arene borylation to a species containing a bound heteroarene, leading to catalyst deactivation. Studies on the origins of the observed regioselectivity show that borylation occurs distal to N-H bonds due to rapid N-H borylation, creating an unfavorable steric environment for borylation adjacent to these bonds. Computational studies and mechanistic studies show that the lack of observable borylation of C-H bonds adjacent to basic nitrogen is not the result of coordination to a bulky Lewis acid prior to C-H activation, but the combination of a higher-energy pathway for the borylation of these bonds relative to other C-H bonds and the instability of the products formed from borylation adjacent to basic nitrogen.

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