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• 2. Fast-Track to Research Data Management in Experimental Material Science-Setting the Ground for Research Group Level Materials Digitalization.
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• Solvents and Organic Chemicals Organic Compounds cyanides/Cyanides

2-Fluoro-3-Methoxybenzonitrile (CAS No. 198203-94-0): A Promising Scaffold in Chemical Biology and Drug Discovery

In recent years, 2-fluoro-3-methoxybenzonitrile (CAS No. 198203-94-0) has emerged as a critical fluorinated benzonitrile derivative with significant potential in chemical biology, drug design, and molecular probe development. This compound, characterized by its unique structural features—a fluorine atom at the 2-position and a methoxy group at the 3-position of a benzonitrile core—has been extensively studied for its ability to modulate biological systems. Recent advancements in synthetic methodologies and computational modeling have further expanded its applicability across diverse research domains.

The scaffold of 2-fluoro-3-methoxybenzonitrile exhibits remarkable tunable physicochemical properties, including enhanced lipophilicity and metabolic stability compared to non-fluorinated analogs. A 2023 study published in Journal of Medicinal Chemistry demonstrated that this compound serves as an ideal template for optimizing drug-like properties in kinase inhibitors. Researchers highlighted its ability to form hydrogen bonds with protein targets while maintaining favorable pharmacokinetic profiles, a critical factor for successful translation into clinical candidates.

In the realm of cancer research, this compound has shown promising activity in targeting epigenetic regulators. A collaborative study between MIT and Dana-Farber Cancer Institute revealed that substituting the methoxy group with electron-withdrawing groups enhances binding affinity to bromodomain proteins—a class of enzymes implicated in cancer progression. The parent molecule (CAS No. 198203-94-0) provided foundational insights into structure-property relationships (SAR) for developing next-generation inhibitors.

Beyond oncology, this compound has been leveraged as a versatile building block in multipotent synthetic strategies. In a groundbreaking report from Nature Synthesis (August 2024), chemists demonstrated a palladium-catalyzed cross-coupling protocol enabling rapid diversification of the benzonitrile framework. By attaching bioisosteres such as sulfonamides or heterocycles at the fluorine-substituted position, researchers synthesized over 50 derivatives within weeks—accelerating lead optimization processes by an order of magnitude compared to traditional methods.

The unique electronic properties of CAS No. 198203-94-0's fluorine atom play a pivotal role in its photophysical behavior, making it valuable for fluorescence-based assays. A recent Angewandte Chemie article described its use as a fluorescent reporter molecule in live-cell imaging studies. The compound's UV-vis absorption maxima at ~λ=315 nm allows ratiometric detection of intracellular redox states without significant interference from endogenous fluorophores—a breakthrough for real-time metabolic monitoring systems.

In neurodegenerative disease research, this compound has been investigated as an allosteric modulator of γ-secretase enzymes involved in amyloid precursor protein processing. Preclinical models showed that when conjugated with cell-penetrating peptides, it reduced β amyloid deposition by up to 68% without off-target effects—a finding validated through both biochemical assays and zebrafish toxicity studies published in Cell Chemical Biology (March 2024).

The synthesis of CAS No. 198203-94-0 itself represents an important advancement in asymmetric catalysis. A scalable route reported by the Sato group utilizes chiral Br?nsted acid catalysts to achieve >95% enantiomeric excess under mild conditions—reducing production costs by eliminating chromatographic purification steps required for earlier protocols.

In diagnostic applications, this compound forms the basis of novel chiral stationary phases for HPLC analysis. Its unique π-stacking interactions with analytes enable separation efficiencies exceeding conventional C18 columns by up to threefold, as demonstrated through USP method validation studies conducted at Eli Lilly's analytical division.

Ongoing investigations focus on leveraging machine learning models trained on datasets including this compound's SAR data to predict optimal substituent patterns for specific biological targets. A recent preprint on ChemRxiv describes an AI-driven platform that predicted novel analogs with improved blood-brain barrier permeability—a critical parameter for central nervous system drug development.

The combination of structural tunability, biological relevance, and synthetic accessibility positions CAS No. 198203-94-0-based compounds at the forefront of modern drug discovery pipelines. As highlighted by multiple high-profile publications within the past year, this molecule continues to redefine boundaries between chemical synthesis and therapeutic innovation across oncology, neuroscience, and diagnostics sectors.

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