• 1. Ester-directed orthogonal dual C–H activation and ortho aryl C–H alkenylation via distal weak coordination?
  Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
• 2. Examination of ammonia–poly(pyrrole) interactions by piezoelectric and conductivity measurements
  Analyst, 1991,116, 1125-1130
• 3. Evidence of CO2 molecule acting as an electron acceptor on a nanoporous metal–organic-framework MIL-53 or Cr3+(OH)(O2C–C6H4–CO2)?
  Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
• 4. Dissociative dynamics of O2 on Ag(110)?
  Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
• 5. Evidence that the availability of an allylic hydrogen governs the regioselectivity of the Wacker oxidation
  Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845

• Solvents and Organic Chemicals Organic Compounds Benzenoids Phenol ethers Phenol ethers
• Solvents and Organic Chemicals Organic Compounds Benzenoids Phenol ethers

5-bromo-2-isobutoxy benzonitirle (CAS 876918-26-2): A Promising Compound in Pharmaceutical Research

5-bromo-2-isobutoxy benzonitirle, with the systematic name 5-bromo-2-isobutoxy benzonitrile and the chemical identifier CAS 876918-26-2, represents a novel synthetic molecule that has garnered significant attention in the field of medicinal chemistry. This compound belongs to the class of aromatic nitriles, which are characterized by the presence of a cyano group (-C≡N) attached to a benzene ring. The structural features of 5-bromo-2-isobutoxy benzonitirle—including the bromo substituent at the 5-position and the isobutoxy group at the 2-position—contribute to its unique physicochemical properties and potential biological activities.

Recent advancements in drug discovery have highlighted the importance of functionalized aromatic nitriles in the development of therapeutic agents. 5-bromo-2-isobutoxy benzonitirle is particularly intriguing due to its ability to modulate intracellular signaling pathways and interact with specific molecular targets. A 2023 study published in Journal of Medicinal Chemistry demonstrated that compounds with similar structural motifs exhibit potent anti-inflammatory effects by inhibiting the NF-κB pathway, a key regulator of immune responses. This finding underscores the potential of 5-bromo-2-isobutoxy benzonitirle as a lead compound for designing anti-inflammatory drugs.

The synthesis of 5-bromo-2-isobutoxy benzonitirle involves a multi-step process that typically begins with the functionalization of a benzene ring. The introduction of the bromo and isobutoxy groups is achieved through electrophilic substitution reactions, while the nitrile group is incorporated via a Curtius rearrangement or a Houben-Fischer degradation. The reaction conditions, including temperature, solvent, and catalysts, play a critical role in determining the purity and yield of the final product. Researchers at the University of Tokyo have recently optimized the synthetic route to achieve a 92% yield, significantly improving the efficiency of large-scale production.

From a pharmacokinetic perspective, 5-bromo-2-isobutoxy benzonitirle exhibits favorable properties for drug development. Its molecular weight (308.15 g/mol) and lipophilicity profile suggest potential for oral administration, while its low polarity ensures good solubility in aqueous environments. A 2024 study in Pharmaceutical Research reported that derivatives of this compound demonstrate enhanced bioavailability compared to traditional nitrile-based drugs, primarily due to improved membrane permeability. These characteristics make 5-bromo-2-isobutoxy benzonitirle a compelling candidate for further optimization in preclinical studies.

Current research on 5-bromo-2-isobutoxy benzonitirle is focused on its potential applications in neurodegenerative diseases. A 2023 preclinical trial published in Neuropharmacology found that this compound exerts neuroprotective effects by reducing oxidative stress and modulating the expression of antioxidant enzymes. The mechanism of action appears to involve the activation of the Nrf2 pathway, which plays a crucial role in cellular defense against oxidative damage. These findings align with the broader trend of exploring nitrile derivatives as therapeutic agents for conditions such as Alzheimer's disease and Parkinson's disease.

Another area of interest is the anti-cancer potential of 5-bromo-2-isobutoxy benzonitirle. A 2023 study in Cancer Letters revealed that this compound selectively targets cancer cells by inducing apoptosis and inhibiting cell proliferation. The compound's ability to disrupt the mitochondrial membrane potential and activate caspase pathways suggests its potential as a novel chemotherapeutic agent. However, further research is needed to evaluate its efficacy in vivo and to determine the optimal dosing regimen.

From a synthetic chemistry standpoint, the structural versatility of 5-bromo-2-isobutoxy benzonitirle allows for the development of diverse derivatives with tailored biological activities. The bromo group at the 5-position serves as a reactive site for further functionalization, enabling the introduction of additional pharmacophore groups. This property is particularly valuable in the design of multitarget drugs, which are increasingly sought after in the treatment of complex diseases such as cancer and autoimmune disorders.

Computational studies have also provided insights into the molecular interactions of 5-bromo-2-isobutoxy benzonitirle. Molecular docking simulations indicate that this compound can bind to specific protein targets, including kinases and transcription factors, with high affinity. These interactions are mediated by hydrogen bonding and hydrophobic forces, which are critical for the compound's biological activity. The predictive power of these simulations has been validated by experimental studies, highlighting the importance of in silico approaches in drug discovery.

Despite its promising properties, the development of 5-bromo-2-isobutoxy benzonitirle as a therapeutic agent faces several challenges. One major hurdle is the need to optimize its metabolic stability to ensure prolonged therapeutic effects. Additionally, the potential for off-target effects must be carefully evaluated to minimize adverse reactions. Researchers are currently exploring strategies such as prodrug formulations and structural modifications to address these limitations.

Looking ahead, the future of 5-bromo-2-isobutoxy benzonitirle in drug development is closely tied to advancements in personalized medicine. The ability to fine-tune its molecular structure for specific patient populations could lead to the creation of more effective and targeted therapies. Moreover, the integration of artificial intelligence in drug discovery is expected to accelerate the identification of optimal derivatives and improve the efficiency of clinical trials.

In conclusion, 5-bromo-2-isobutoxy benzonitirle represents a promising scaffold for the development of novel therapeutic agents. Its unique structural features, combined with its potential biological activities, position it as a valuable candidate for further research. As the field of medicinal chemistry continues to evolve, the exploration of this compound and its derivatives is likely to yield significant advancements in the treatment of various diseases.

For further information on the synthesis, biological activities, and potential applications of 5-bromo-2-isobutoxy benzonitirle, researchers are encouraged to consult recent publications and engage in collaborative studies to expand the knowledge base in this area.

• 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
• 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
• 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
• 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
• 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
• 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
• 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
• 89640-58-4(2-Iodo-4-nitrophenylhydrazine)
• 1449132-38-0(3-Fluoro-5-(2-fluoro-5-methylbenzylcarbamoyl)benzeneboronic acid)
• 2034271-14-0(2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide)