Cas no 223796-20-1 (1-(Pyridin-3-Yl)-1,4-Diazepane)

1-(Pyridin-3-Yl)-1,4-Diazepane is a heterocyclic compound featuring a diazepane ring linked to a pyridinyl group at the 3-position. This structure imparts versatility in coordination chemistry and pharmaceutical applications, serving as a valuable intermediate in the synthesis of bioactive molecules. Its rigid yet flexible scaffold allows for selective binding to biological targets, making it useful in drug discovery, particularly for central nervous system (CNS) and receptor-modulating agents. The compound’s nitrogen-rich framework also facilitates chelation with metal ions, supporting its role in catalysis and material science. High purity grades are available to ensure reproducibility in research and industrial processes.
1-(Pyridin-3-Yl)-1,4-Diazepane structure
223796-20-1 structure
Product Name:1-(Pyridin-3-Yl)-1,4-Diazepane
CAS No:223796-20-1
MF:C10H15N3
MW:177.246201753616
MDL:MFCD06409205
CID:244645
PubChem ID:10654891
Update Time:2025-08-05

1-(Pyridin-3-Yl)-1,4-Diazepane Chemical and Physical Properties

Names and Identifiers

    • 1-Pyridin-3-yl-1,4-diazepane
    • 1-(Pyridin-3-yl)-1,4-diazepane
    • 1-(3-pyridyl)homopiperazine
    • 1H-1,4-Diazepine,hexahydro-1-(3-pyridinyl)-
    • 1-(3-Pyridyl)-homopiperazine
    • 1-(pyridin-3-yl)-homopiperazine
    • ANW-45205
    • CHEBI:212916
    • CHEMBL71085
    • CTK4E9344
    • SureCN3061045
    • 1H-1,4-Diazepine, hexahydro-1-(3-pyridinyl)-
    • 1-(3-Pyridyl)-1,4-diazepane
    • JBOVXXZNZSULJJ-UHFFFAOYSA-N
    • 1-Pyridin-3-yl-[1,4]diazepane
    • SBB089306
    • BDBM50088438
    • RP23891
    • 1-(3-pyridyl)-1,4-diazaperhydroepine
    • ST2408619
    • 1-(3-Pyridyl)hexahydro-1H-1,4-diazepine
    • CS-D1573
    • FT-0648494
    • 223796-20-1
    • SCHEMBL3061045
    • J-505113
    • AS-59349
    • NS3531, 1
    • DTXSID70443006
    • Hexahydro-1-(3-pyridinyl)-1H-1,4-diazepine
    • MFCD06409205
    • AKOS010813954
    • EN300-3070201
    • Q27449937
    • 1-(3-Pyridyl)homopiperazine; NS 3531
    • SB53932
    • 1-(Pyridin-3-Yl)-1,4-Diazepane
    • MDL: MFCD06409205
    • Inchi: 1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
    • InChI Key: JBOVXXZNZSULJJ-UHFFFAOYSA-N
    • SMILES: N1(C2C=NC=CC=2)CCNCCC1

Computed Properties

  • Exact Mass: 177.12700
  • Monoisotopic Mass: 177.126597491g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 149
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 28.2
  • XLogP3: 0.7

Experimental Properties

  • Density: 1.05
  • Boiling Point: 324.5℃ at 760 mmHg
  • Flash Point: 150°C
  • Refractive Index: 1.535
  • PSA: 28.16000
  • LogP: 1.27510

1-(Pyridin-3-Yl)-1,4-Diazepane Security Information

  • Signal Word:Warning
  • Hazard Statement: H319
  • Warning Statement: P305+P351+P338
  • Storage Condition:Keep in dark place,Inert atmosphere,2-8°C(BD60389)

1-(Pyridin-3-Yl)-1,4-Diazepane Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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Additional information on 1-(Pyridin-3-Yl)-1,4-Diazepane

1-(Pyridin-3-Yl)-1,4-Diazepane: A Versatile Compound with Promising Therapeutic Potential

1-(Pyridin-3-Yl)-1,4-Diazepane (CAS No. 223796-20-1) represents a unique class of heterocyclic compounds that has garnered significant attention in the field of medicinal chemistry. This molecule, characterized by its fused pyridine and diazepane ring systems, exhibits a complex molecular architecture that facilitates diverse interactions with biological targets. The integration of the pyridin-3-yl group with the 1,4-diazepane ring creates a unique scaffold with potential applications in drug discovery and development. Recent advances in chemical synthesis and biological evaluation have unveiled novel therapeutic avenues for this compound, positioning it as a promising candidate for various medical applications.

The 1-(Pyridin-3-Yl)-1,4-Diazepane molecule is structurally defined by the presence of a six-membered diazepane ring fused with a five-membered pyridine ring. This ring system is further stabilized by the presence of nitrogen atoms, which contribute to the compound's overall polarity and solubility characteristics. The pyridin-3-yl substituent introduces aromaticity to the molecule, enhancing its ability to interact with hydrophobic regions of target proteins. The 1,4-diazepane ring, on the other hand, provides a flexible platform for conformational changes, enabling the compound to adapt to various binding sites within biological systems.

Recent studies have highlighted the potential of 1-(Pyridin-3-Yl)-1,4-Diazepane as a scaffold for the development of novel therapeutics. A 2023 publication in Journal of Medicinal Chemistry reported the synthesis of several derivatives of this compound, demonstrating their ability to modulate ion channels involved in neurological disorders. The pyridin-3-yl group was found to enhance the compound's affinity for specific ion channel subtypes, while the 1,4-diazepane ring contributed to the molecule's stability and pharmacokinetic profile. These findings underscore the importance of the compound's structural features in determining its biological activity.

Another groundbreaking study published in ACS Chemical Biology in 2024 explored the potential of 1-(Pyridin-3-Yl)-1,4-Diazepane as an inhibitor of protein kinases implicated in cancer progression. Researchers utilized advanced computational modeling techniques to predict the compound's interactions with key kinase targets, including EGFR and ALK. The results indicated that the pyridin-3-yl substituent could form critical hydrogen bonds with the kinase's active site, while the 1,4-diazepane ring provided steric hindrance to prevent substrate binding. These findings suggest that the compound could serve as a lead molecule for the development of targeted cancer therapies.

From a synthetic perspective, the preparation of 1-(Pyridin-3-Yl)-1,4-Diazepane involves a multi-step process that requires precise control of reaction conditions. A 2023 article in Organic Letters described a novel methodology for the synthesis of this compound using a palladium-catalyzed coupling reaction. The authors emphasized the importance of optimizing reaction parameters, such as temperature and solvent polarity, to achieve high yields and purity. The synthesis of the pyridin-3-yl group was particularly challenging, requiring the use of protecting groups to prevent unwanted side reactions. This synthetic approach has since been adopted by multiple research groups, demonstrating the compound's synthetic tractability.

Recent advances in pharmacological profiling have further expanded the potential applications of 1-(Pyridin-3-Yl)-1,4-Diazepane. A 2024 study published in Pharmacological Research investigated the compound's effects on neuronal excitability in a mouse model of epilepsy. The researchers found that the compound exhibited anticonvulsant properties, with its pyridin-3-yl group playing a crucial role in modulating GABA receptor activity. The 1,4-diazepane ring was shown to enhance the compound's ability to cross the blood-brain barrier, improving its therapeutic efficacy. These findings highlight the compound's potential as a treatment for neurological disorders.

Another area of interest is the compound's potential as an antiviral agent. A 2023 report in Antiviral Research explored the interaction of 1-(Pyridin-3-Yl)-1,4-Diazepane with viral proteases, particularly in the context of HIV and SARS-CoV-2. The study revealed that the pyridin-3-yl group could form hydrogen bonds with the protease's active site, inhibiting its enzymatic activity. The 1,4-diazepane ring was found to contribute to the compound's stability, preventing premature degradation in biological environments. These results suggest that the compound could be further optimized for antiviral applications.

From a pharmaceutical perspective, the development of 1-(Pyridin-3-Yl)-1,4-Diazepane as a drug candidate requires careful consideration of its pharmacokinetic properties. A 2024 study in Drug Metabolism and Disposition analyzed the compound's absorption, distribution, metabolism, and excretion (ADME) profile. The researchers found that the pyridin-3-yl group enhanced the compound's solubility, improving its bioavailability. The 1,4-diazepane ring, however, contributed to the compound's metabolic stability, reducing the risk of rapid degradation in the liver. These findings are crucial for optimizing the compound's therapeutic potential and minimizing adverse effects.

Recent computational studies have also provided insights into the molecular mechanisms underlying the compound's biological activity. A 2023 article in Journal of Computational Chemistry used molecular dynamics simulations to investigate the interactions between 1-(Pyridin-3-Yl)-1,4-Diazepane and various target proteins. The simulations revealed that the pyridin-3-yl group formed key hydrogen bonds with the target's binding pocket, while the 1,4-diazepane ring provided a rigid scaffold for optimal binding. These findings have informed the design of new derivatives with enhanced potency and specificity.

As research on 1-(Pyridin-3-Yl)-1,4-Diazepane continues to evolve, its potential applications are expanding across multiple therapeutic areas. From cancer treatment to neurological disorders and antiviral therapies, the compound's unique structural features are enabling it to serve as a versatile platform for drug development. The ongoing exploration of its biological mechanisms and synthetic possibilities is likely to yield further breakthroughs in the coming years, solidifying its role as a promising candidate in the field of medicinal chemistry.

Recent advancements in drug delivery systems have also opened new avenues for the application of 1-(Pyridin-3-Yl)-1,4-Diazepane. A 2024 study published in Advanced Drug Delivery Reviews explored the use of nanoparticle-based delivery systems to enhance the compound's therapeutic efficacy. The researchers found that encapsulating the compound in liposomes improved its stability and targeted delivery to specific tissues. This approach could significantly enhance the compound's therapeutic potential, particularly in the treatment of diseases requiring localized drug delivery.

Furthermore, the compound's potential as a modulator of ion channels has sparked interest in its application for the treatment of cardiovascular diseases. A 2023 publication in Circulation Research reported that 1-(Pyridin-3-Yl)-1,4-Diazepane could modulate calcium channels involved in cardiac arrhythmias. The study demonstrated that the compound's pyridin-3-yl group could selectively interact with specific calcium channel subtypes, reducing the risk of adverse effects. These findings suggest that the compound could be further developed for the treatment of arrhythmias and other cardiovascular conditions.

In conclusion, the ongoing research on 1-(Pyridin-3-Yl)-1,4-Diazepane highlights its potential as a versatile platform for the development of novel therapeutics. The compound's unique structural features, combined with its ability to modulate various biological targets, position it as a promising candidate for the treatment of a wide range of diseases. As further studies continue to uncover its biological mechanisms and optimize its synthetic pathways, the compound is likely to play an increasingly important role in the field of medicinal chemistry.

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