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• Solvents and Organic Chemicals Organic Compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Halobenzoic acids and derivatives

Comprehensive Overview of N-Cyclohexyl-4-bromo-3-methylbenzamide (CAS 1020252-80-5): Properties, Applications, and Research Insights

N-Cyclohexyl-4-bromo-3-methylbenzamide (CAS 1020252-80-5) is a specialized organic compound gaining attention in pharmaceutical and agrochemical research due to its unique structural features. This brominated benzamide derivative combines a cyclohexyl group with a 4-bromo-3-methylphenyl moiety, offering versatile reactivity for synthetic applications. Researchers are increasingly exploring its potential as a building block in drug discovery, particularly for targeting enzyme inhibition and receptor modulation.

The compound's molecular formula (C₁₄H₁₈BrNO) and molecular weight of 296.21 g/mol make it valuable for structure-activity relationship (SAR) studies. Its lipophilic nature, attributed to the cyclohexyl and bromomethyl groups, enhances membrane permeability—a critical factor in bioavailability optimization for potential therapeutic agents. Recent publications highlight its utility in developing kinase inhibitors, with particular interest in its halogen bonding capabilities that influence protein-ligand interactions.

In material science, CAS 1020252-80-5 serves as a precursor for liquid crystal materials and organic semiconductors. The bromine atom enables cross-coupling reactions (e.g., Suzuki-Miyaura or Buchwald-Hartwig), facilitating the creation of extended π-conjugated systems. This aligns with current trends in organic electronics research, where researchers seek improved charge transport materials for OLED displays and flexible electronics.

Analytical characterization of this compound typically involves HPLC purification (>98% purity), with structural confirmation via 1H/13C NMR and mass spectrometry. The bromine substituent generates distinct isotopic patterns in MS analysis, while the amide proton appears downfield (δ 5.8-6.2 ppm) in NMR spectra. These features make it identifiable in high-throughput screening workflows—a hot topic in AI-driven drug discovery platforms that leverage cheminformatics databases.

Environmental and green chemistry considerations are increasingly important for such compounds. While N-Cyclohexyl-4-bromo-3-methylbenzamide isn't classified as hazardous, researchers explore catalytic bromination methods to improve its synthetic sustainability. This responds to growing demand for eco-friendly synthesis protocols—a frequent search query among chemistry professionals. The compound's stability under ambient conditions also makes it suitable for automated synthesis platforms, aligning with laboratory digitalization trends.

From a commercial perspective, suppliers typically offer this compound in milligram to kilogram quantities, with pricing reflecting the challenges of regioselective bromination during production. Its patent landscape shows activity in cancer therapeutics and CNS drug applications, though specific mechanisms remain proprietary. This ambiguity drives academic interest, as evidenced by rising citations in medicinal chemistry literature—particularly in studies combining computational modeling with fragment-based drug design.

Handling recommendations include standard laboratory precautions: use of gloves and eye protection, though it doesn't require specialized controlled atmosphere storage. The compound's melting point (reported 148-152°C) and solubility profile (soluble in DMSO, DMF; sparingly soluble in water) inform formulation strategies—a key consideration for researchers troubleshooting in vivo assay preparations. These practical aspects generate frequent discussions in research forums and Q&A platforms like ResearchGate.

Emerging applications include its use as a fluorescence quencher in biochemical assays and as a template for metal-organic frameworks (MOFs). The methyl group's steric influence and bromine's heavy atom effect create unique photophysical properties, relevant to probe development for cellular imaging. Such interdisciplinary applications reflect broader trends toward convergence research, where chemical tools bridge biology and materials science—a theme dominating recent scientific conferences.

For synthetic chemists, the compound's crystallographic data (when available) provides valuable insights into molecular packing and hydrogen bonding patterns. These structural details assist in co-crystal engineering—an area gaining traction for improving drug solubility. The 4-bromo-3-methyl substitution pattern specifically interests researchers designing allosteric modulators, as this arrangement can create selective binding pockets in target proteins.

In summary, N-Cyclohexyl-4-bromo-3-methylbenzamide represents a multifaceted research chemical with growing importance across multiple disciplines. Its combination of synthetic accessibility, derivatization potential, and physicochemical properties positions it as a valuable asset in both academic investigations and industrial R&D pipelines. As analytical techniques and molecular modeling capabilities advance, further applications for this CAS 1020252-80-5 compound will likely emerge, particularly in cutting-edge areas like targeted protein degradation and chemical biology tool development.

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