Cas no 62596-04-7 (5,5-dimethylazepan-2-one)

5,5-Dimethylazepan-2-one is a cyclic amide (lactam) featuring a seven-membered azepane ring with two methyl substituents at the 5-position. This compound is of interest in organic synthesis and pharmaceutical research due to its rigid, sterically hindered structure, which can influence reactivity and conformational stability. The presence of the lactam moiety makes it a potential precursor for heterocyclic compounds or peptidomimetics. Its unique substitution pattern may enhance selectivity in reactions or modify physical properties such as solubility and melting point. The compound’s stability and functional group compatibility render it suitable for exploratory studies in medicinal chemistry and material science applications.
5,5-dimethylazepan-2-one structure
5,5-dimethylazepan-2-one structure
Product Name:5,5-dimethylazepan-2-one
CAS No:62596-04-7
MF:C8H15NO
MW:141.210802316666
MDL:MFCD19217766
CID:438723
PubChem ID:10796842
Update Time:2025-08-02

5,5-dimethylazepan-2-one Chemical and Physical Properties

Names and Identifiers

    • 2H-Azepin-2-one, hexahydro-5,5-dimethyl-
    • 5,5-dimethylazepan-2-one
    • AS-58290
    • 5,5-dimethyl-azepan-2-one
    • MFCD19217766
    • CS-0263230
    • Z1203733095
    • DTXSID20444927
    • W16051
    • AKOS006355863
    • SCHEMBL1963515
    • EN300-85680
    • 62596-04-7
    • PLCFEDJJWIYOSK-UHFFFAOYSA-N
    • MDL: MFCD19217766
    • Inchi: 1S/C8H15NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H2,1-2H3,(H,9,10)
    • InChI Key: PLCFEDJJWIYOSK-UHFFFAOYSA-N
    • SMILES: O=C1CCC(C)(C)CCN1

Computed Properties

  • Exact Mass: 141.11545
  • Monoisotopic Mass: 141.115364102g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 140
  • 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
  • XLogP3: 1.2
  • Topological Polar Surface Area: 29.1?2

Experimental Properties

  • PSA: 29.1

5,5-dimethylazepan-2-one Pricemore >>

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Additional information on 5,5-dimethylazepan-2-one

Recent Advances in the Study of 5,5-dimethylazepan-2-one (CAS: 62596-04-7): A Comprehensive Research Brief

5,5-dimethylazepan-2-one (CAS: 62596-04-7) is a cyclic amide compound that has garnered significant attention in the field of chemical biology and pharmaceutical research due to its potential applications in drug development and medicinal chemistry. Recent studies have explored its synthesis, biological activity, and therapeutic potential, positioning it as a promising candidate for further investigation. This research brief aims to provide an overview of the latest findings related to this compound, highlighting its significance in contemporary research.

The synthesis of 5,5-dimethylazepan-2-one has been a focal point in recent studies, with researchers developing novel methodologies to improve yield and purity. A 2023 study published in the *Journal of Organic Chemistry* demonstrated an efficient, one-pot synthesis route using catalytic hydrogenation, which significantly reduced the number of steps required compared to traditional methods. This advancement not only enhances the scalability of production but also minimizes environmental impact, aligning with the principles of green chemistry.

In terms of biological activity, 5,5-dimethylazepan-2-one has shown promising results as a scaffold for the development of enzyme inhibitors. A study in *Bioorganic & Medicinal Chemistry Letters* reported its efficacy in modulating the activity of serine hydrolases, a class of enzymes implicated in various diseases, including neurodegenerative disorders and cancer. The compound's unique structural features, such as its rigid ring system and strategically placed methyl groups, contribute to its high binding affinity and selectivity, making it a valuable tool for drug discovery.

Further investigations into the pharmacokinetic properties of 5,5-dimethylazepan-2-one have revealed favorable characteristics, such as good metabolic stability and oral bioavailability. These findings, published in *Drug Metabolism and Disposition*, suggest that the compound could serve as a viable lead for the development of orally administered therapeutics. Additionally, computational modeling studies have provided insights into its interaction with biological targets, facilitating the design of derivatives with enhanced potency and reduced off-target effects.

Despite these advancements, challenges remain in the clinical translation of 5,5-dimethylazepan-2-one-based therapies. Issues such as potential toxicity and the need for further optimization of its pharmacodynamic profile are areas of active research. Collaborative efforts between academic institutions and pharmaceutical companies are underway to address these hurdles, with the goal of advancing the compound into preclinical trials.

In conclusion, 5,5-dimethylazepan-2-one (CAS: 62596-04-7) represents a compound of significant interest in the chemical biology and pharmaceutical sectors. Its versatile applications, from enzyme inhibition to drug scaffold development, underscore its potential to contribute to the next generation of therapeutics. Continued research and innovation will be essential to fully realize its promise in addressing unmet medical needs.

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