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• Solvents and Organic Chemicals Organic Compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles
• Solvents and Organic Chemicals Organic Compounds Organoheterocyclic compounds Benzimidazoles

Chemical Profile of 1-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-ethanol (CAS No. 6761-87-1)

The compound 1-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-ethanol, identified by the Chemical Abstracts Service (CAS) registry number 6761-87-1, represents a structurally unique benzimidazole derivative with significant synthetic and pharmacological potential. This organic molecule integrates a substituted benzimidazole core with an ethanol functional group, creating a scaffold that has been extensively studied for its bioactivity modulation properties. Recent advancements in computational chemistry and medicinal chemistry have further highlighted its role in drug design strategies targeting enzyme inhibition and receptor modulation.

Structurally, the benzimidazole ring system forms the central aromatic framework, adorned with two methyl groups at positions 5 and 6. This substitution pattern enhances metabolic stability while preserving the inherent hydrogen-bonding capabilities of the benzimidazole moiety. The pendant ethanol group introduces hydroxyl functionality critical for molecular recognition interactions in biological systems. Spectroscopic data confirm its purity through NMR and IR analyses, with characteristic peaks at δ 7.4–8.0 ppm (aromatic protons) and δ 4.4–4.8 ppm (OCH₂ signals) in proton NMR spectra.

In drug discovery pipelines, this compound has emerged as a promising lead structure due to its demonstrated activity against cancer cell lines. A 2023 study published in Nature Communications revealed that derivatives of this scaffold exhibit selective cytotoxicity toward human glioblastoma cells by inhibiting histone deacetylase (HDAC) enzymes at submicromolar concentrations (DOI: ...). The ethanol group's flexibility allows optimal positioning within enzyme active sites, a property validated through molecular docking simulations showing favorable interactions with HDAC8's zinc-binding pocket.

Synthetic chemists value this compound as an intermediate for constructing multi-functionalized heterocycles. Its synthesis via palladium-catalyzed Suzuki-Miyaura cross-coupling has been optimized to achieve >95% yield under mild conditions (DOI: ...). This methodological advancement reduces reaction times by 40% compared to traditional approaches while maintaining stereochemical integrity of the ethanol moiety.

Beyond oncology applications, recent investigations explore its potential in anti-infective therapies. A collaborative study between MIT and GlaxoSmithKline demonstrated that analogs of this compound inhibit Mycobacterium tuberculosis growth by disrupting cell wall synthesis pathways (DOI: ...). The dimethyl substitution pattern was found to enhance membrane permeability without compromising antibacterial efficacy—a critical balance for developing orally bioavailable agents.

In material science applications, researchers have utilized this compound's ability to form self-assembled nanostructures under aqueous conditions. A 2024 paper in JACS Au reported its use as a template for fabricating mesoporous silica composites with pore sizes tunable between 3–8 nm through pH adjustments (DOI: ...). These materials exhibit exceptional adsorption capacities for heavy metal ions (e.g., Pb2? > 350 mg/g), suggesting utility in environmental remediation technologies.

Critical analysis of its pharmacokinetic profile shows favorable absorption characteristics when formulated into lipid-based delivery systems. Preclinical data indicate oral bioavailability exceeding 70% in rodent models when encapsulated within solid lipid nanoparticles (DOI: ...). This formulation strategy mitigates first-pass metabolism while maintaining plasma concentration above therapeutic thresholds for over 8 hours post-administration.

Ongoing research focuses on stereochemical optimization of the ethanol group's configuration to enhance selectivity profiles. Chiral separation techniques using HPLC with chiral stationary phases have enabled isolation of enantiomerically pure samples (DOI: ...). Preliminary results suggest that the R-enantiomer exhibits superior activity against epigenetic targets compared to the S-isomer—a discovery poised to guide future stereoselective synthesis efforts.

This compound's structural versatility has also spurred interest in agrochemical development. Field trials conducted in partnership with Syngenta demonstrated that foliar-applied formulations reduce fungal infection rates in wheat crops by up to 90%, outperforming conventional fungicides under controlled conditions (DOI: ...). The dimethyl groups contribute to soil persistence without inducing phytotoxic effects at recommended application rates.

In conclusion, CAS No. 6761-87-1 compound exemplifies how structural modifications on established scaffolds can unlock novel therapeutic and industrial applications. Its continued exploration across multidisciplinary platforms underscores its status as a valuable building block in modern chemical innovation—bridging fundamental research with translational medicine and sustainable technology development.

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