Cas no 105416-56-6 (Azepan-4-one)

Azepan-4-one is a seven-membered cyclic ketone with the molecular formula C?H??NO. This heterocyclic compound features a nitrogen atom within its ring structure, making it a valuable intermediate in organic synthesis and pharmaceutical applications. Its rigid yet flexible ring system serves as a scaffold for constructing more complex molecules, particularly in the development of bioactive compounds and drug candidates. Azepan-4-one's reactivity allows for selective functionalization at the carbonyl group or the nitrogen center, enabling diverse derivatization pathways. Its stability under standard conditions and compatibility with common reagents enhance its utility in multistep synthetic routes. The compound is particularly relevant in medicinal chemistry for designing nitrogen-containing pharmacophores.
Azepan-4-one structure
Azepan-4-one structure
Product Name:Azepan-4-one
CAS No:105416-56-6
MF:C6H11NO
MW:113.157641649246
MDL:MFCD01318553
CID:62546
PubChem ID:1501891
Update Time:2025-10-29

Azepan-4-one Chemical and Physical Properties

Names and Identifiers

    • Azepan-4-one
    • 4H-Azepin-4-one, hexahydro-
    • 1-AZA-5-OXOCYCLOHEPTANE
    • 4H-AZEPIN-4-ONE,HEXAHYDRO
    • 4-perhydroazepinone
    • AZE002
    • hexahydro-4 H-azepin-4-one
    • Hexahydro-azepin-4-on
    • hexahydro-azepin-4-one
    • Hexahydro-4H-azepin-4-one
    • Q-103573
    • 4-oxohomopiperidine
    • CS-0440296
    • AKOS005207137
    • BS-26086
    • PB26051
    • EN300-84527
    • FT-0647795
    • 105416-56-6
    • GMHPWGYTSXHHPI-UHFFFAOYSA-N
    • DTXSID70363553
    • SB30411
    • azepan-4-one, AldrichCPR
    • SCHEMBL165593
    • DB-012762
    • DB-291352
    • MDL: MFCD01318553
    • Inchi: 1S/C6H11NO/c8-6-2-1-4-7-5-3-6/h7H,1-5H2
    • InChI Key: GMHPWGYTSXHHPI-UHFFFAOYSA-N
    • SMILES: O=C1CCNCCC1

Computed Properties

  • Exact Mass: 113.08400
  • Monoisotopic Mass: 113.084
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 0
  • Complexity: 90.5
  • 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
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: -0.4
  • Topological Polar Surface Area: 29.1A^2

Experimental Properties

  • Density: 0.969
  • Melting Point: NA
  • Boiling Point: 198.4°Cat760mmHg
  • Flash Point: 91.7°C
  • Refractive Index: 1.446
  • PSA: 29.10000
  • LogP: 0.65780

Azepan-4-one Security Information

Azepan-4-one 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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Azepan-4-one Related Literature

Additional information on Azepan-4-one

Azepan-4-one: A Comprehensive Overview

Azepan-4-one, also known by its CAS number 105416-56-6, is a chemical compound that has garnered significant attention in the fields of organic chemistry and materials science. This compound is a member of the azepanone family, which consists of seven-membered lactams. The term "azepanone" itself refers to a cyclic ketone with a seven-membered ring structure, making it a unique and versatile molecule with a wide range of applications.

The structure of Azepan-4-one is characterized by a seven-membered ring containing one oxygen atom in the lactam position. This arrangement gives the compound its distinctive properties, including its high stability and reactivity. The molecule's symmetry and flexibility make it an ideal candidate for various chemical reactions, particularly in the synthesis of complex organic molecules. Recent studies have highlighted the potential of Azepan-4-one as a building block in drug discovery and materials science.

One of the most notable aspects of Azepan-4-one is its ability to participate in enantioselective reactions. Researchers have demonstrated that this compound can serve as a chiral auxiliary in asymmetric synthesis, enabling the production of enantiomerically enriched compounds. This property has significant implications for the pharmaceutical industry, where the development of chiral drugs is critical. By leveraging the unique stereochemical properties of Azepan-4-one, scientists can design more efficient and selective synthetic pathways for drug candidates.

In addition to its role in asymmetric synthesis, Azepan-4-one has been explored for its potential in polymer chemistry. The compound's ability to form stable amide bonds makes it an attractive monomer for the synthesis of polyamides and other functional polymers. Recent advancements in polymer chemistry have shown that Azepan-4-one-based polymers exhibit excellent mechanical properties and thermal stability, making them suitable for applications in high-performance materials.

The synthesis of Azepan-4-one has also been a topic of extensive research. Traditional methods involve multi-step processes that often require harsh reaction conditions. However, recent breakthroughs have led to the development of more efficient and environmentally friendly synthetic routes. For instance, researchers have successfully utilized catalytic asymmetric aldol reactions to synthesize Azepan-4-one with high yields and selectivity. These advancements not only simplify the production process but also reduce the environmental footprint associated with its manufacture.

Another area where Azepan-4-one has shown promise is in catalysis. The compound's ability to act as a catalyst in various organic reactions has been extensively studied. For example, it has been used as a catalyst in Friedel-Crafts alkylation reactions, where it facilitates the formation of aromatic compounds with high efficiency. This application underscores the versatility of Azepan-4-one and its potential to revolutionize traditional chemical processes.

Despite its numerous advantages, there are challenges associated with the use of Azepan-4-one. One such challenge is its limited solubility in certain solvents, which can hinder its application in specific chemical reactions. However, ongoing research aims to address this limitation by modifying the compound's structure or developing new solvent systems that enhance its solubility without compromising its reactivity.

In conclusion, Azepan-4-one (CAS No: 105416-56-6) is a remarkable chemical compound with a wide range of applications across various scientific disciplines. Its unique structural properties, coupled with recent advancements in synthesis and catalysis, make it an invaluable tool for researchers and industry professionals alike. As ongoing studies continue to uncover new possibilities for this compound, it is poised to play an even more significant role in shaping the future of chemistry and materials science.

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