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• Solvents and Organic Chemicals Organic Compounds Organoheterocyclic compounds Benzopyrazoles Indazoles

Comprehensive Overview of 3-Cyano-4-iodo 1H-indazole (CAS No. 29984-94-9): Properties, Applications, and Industry Insights

3-Cyano-4-iodo 1H-indazole (CAS No. 29984-94-9) is a heterocyclic organic compound gaining significant attention in pharmaceutical and agrochemical research. This indazole derivative features a cyano group at the 3-position and an iodine substituent at the 4-position, making it a versatile intermediate for drug discovery and material science. Its molecular formula C₈H₄IN₃ and molecular weight of 269.04 g/mol contribute to its unique reactivity profile.

Recent trends in AI-driven drug design and high-throughput screening have amplified interest in 3-Cyano-4-iodo 1H-indazole. Researchers frequently search for "indazole-based kinase inhibitors" or "iodo-substituted heterocycles in medicinal chemistry," reflecting its relevance in targeted therapies. The compound's iodo group enables cross-coupling reactions like Suzuki-Miyaura or Sonogashira couplings, critical for constructing complex biologically active molecules.

In pharmaceutical applications, 3-Cyano-4-iodo 1H-indazole serves as a precursor for JAK/STAT pathway modulators and anticancer agents. Its cyano group enhances binding affinity to enzymatic pockets, while the iodine atom facilitates further functionalization. Studies indexed in PubMed highlight its role in developing selective kinase inhibitors, addressing current demands for precision medicine solutions.

The compound's physicochemical properties include a melting point range of 210-215°C and moderate solubility in polar aprotic solvents like DMF or DMSO. These characteristics make it suitable for automated synthesis platforms, aligning with industry shifts toward continuous flow chemistry. Analytical techniques such as HPLC-MS and NMR spectroscopy are typically employed for purity verification (>98%), a critical parameter for GMP-compliant production.

Emerging applications in agrochemical innovation leverage 3-Cyano-4-iodo 1H-indazole's structural motifs to design novel pest control agents. Patent analyses reveal its incorporation into fungicidal formulations, responding to global needs for sustainable crop protection. The compound's halogen bonding capacity enhances target specificity, reducing environmental impact compared to traditional broad-spectrum pesticides.

From a commercial perspective, 29984-94-9 suppliers emphasize custom synthesis services and scale-up capabilities to meet diverse R&D requirements. Market intelligence indicates growing demand from contract research organizations (CROs) and academic laboratories focusing on fragment-based drug discovery. Storage recommendations typically include amber glass containers under inert atmosphere to preserve the compound's stability.

Regulatory considerations for 3-Cyano-4-iodo 1H-indazole involve compliance with REACH regulations and ICH guidelines for impurity profiling. Safety data sheets highlight standard laboratory precautions, with particular attention to personal protective equipment (PPE) when handling powdered forms. The compound's non-flammable nature and absence of reactive hazards simplify logistics compared to other halogenated intermediates.

Future research directions may explore 3-Cyano-4-iodo 1H-indazole's potential in PET radiopharmaceuticals, leveraging the iodine-125 isotope for diagnostic imaging. Computational studies using molecular docking simulations could further elucidate its interactions with oncogenic protein targets, addressing frequent queries about "indazole scaffolds in oncology." Collaborative efforts between academia and biotech startups are expected to drive innovation in this space.

Environmental fate studies indicate that 29984-94-9 undergoes photolytic degradation under UV exposure, with hydrolysis being negligible at neutral pH. These properties align with green chemistry principles, supporting its selection in benign-by-design synthetic routes. Lifecycle assessments suggest lower carbon footprint compared to brominated analogs, a factor increasingly valued in ESG-conscious research programs.

For analytical chemists, method development for 3-Cyano-4-iodo 1H-indazole quantification often employs reverse-phase HPLC with UV detection at 254 nm. The compound's distinctive chromatographic retention and mass spectral fragmentation patterns facilitate identification in complex matrices. These protocols answer common technical questions regarding "HPLC method validation for indazole derivatives" in online forums.

In material science, the planar indazole core of 3-Cyano-4-iodo 1H-indazole shows promise for constructing organic semiconductors. Its electron-withdrawing groups enable tuning of HOMO-LUMO gaps, relevant for OLED technologies and molecular electronics. Research papers frequently cite its use in supramolecular assemblies through halogen···π interactions.

The synthetic accessibility of 29984-94-9 from commercially available 4-aminoindazole precursors ensures reliable supply chains. Optimized procedures published in Organic Process Research & Development journals detail palladium-catalyzed iodination steps with yields exceeding 85%. Such protocols address frequent search terms like "efficient synthesis of iodoindazoles" among synthetic chemists.

Quality control specifications for 3-Cyano-4-iodo 1H-indazole typically require residual solvent analysis by GC-MS and heavy metal screening via ICP-OES. These rigorous standards cater to pharmaceutical grade applications, where impurity thresholds follow ICH Q3A guidelines. Certificate of Analysis (CoA) documentation commonly includes chiral purity verification when relevant.

Emerging bioorthogonal chemistry applications utilize 3-Cyano-4-iodo 1H-indazole as a click chemistry partner, particularly in proteomics studies. The iodine moiety participates in radical-mediated labeling strategies, enabling target identification in complex biological systems. This aligns with current interests in "chemical biology tool development" across research communities.

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