Cas no 454451-28-6 (tert-butyl N-(azepan-4-yl)carbamate)

Tert-butyl N-(azepan-4-yl)carbamate is a protected amine derivative commonly used as an intermediate in organic synthesis and pharmaceutical research. Its key advantage lies in the tert-butoxycarbonyl (Boc) protecting group, which stabilizes the amine functionality under various reaction conditions while allowing selective deprotection under mild acidic conditions. The azepane ring provides structural versatility, making it valuable for constructing complex heterocyclic frameworks. This compound is particularly useful in peptide synthesis and medicinal chemistry, where controlled amine reactivity is essential. Its well-defined reactivity profile and compatibility with a range of synthetic transformations enhance its utility in multi-step synthesis workflows.
tert-butyl N-(azepan-4-yl)carbamate structure
454451-28-6 structure
Product Name:tert-butyl N-(azepan-4-yl)carbamate
CAS No:454451-28-6
MF:C11H22N2O2
MW:214.304583072662
MDL:MFCD04038552
CID:822366
PubChem ID:4645994
Update Time:2025-10-18

tert-butyl N-(azepan-4-yl)carbamate Chemical and Physical Properties

Names and Identifiers

    • N-BOC-4-AMINOHEXAHYDRO-4H-AZEPINE
    • tert-Butyl azepan-4-ylcarbamate
    • 4-(N-Boc-amino)-1H-Azepine
    • BOC-4-AMINOHEXAHYDRO-4H-AZEPINE
    • BOC‐4‐AMINOHEXAHYDRO‐4H‐AZEPINE
    • tert-butyl (azepan-4-yl)carbamate
    • tert-butyl N-(azepan-4-yl)carbamate
    • (Hexahydro-1H-azepin-4-yl)carbamic acid 1,1-dimethylethyl ester
    • Azepan-4-yl-carbamic acid tert-butyl ester
    • SB10096
    • J-524774
    • MFCD22575196
    • SB18641
    • Boc-4-aminohexahydro-4H-azepine, AldrichCPR
    • EN300-174299
    • AKOS015907636
    • SB18640
    • MFCD04038552
    • SCHEMBL555051
    • (S)-4-(Boc-amino)azepane
    • SY040579
    • AS-33327
    • Boc-4-Aminohexahydro-1H-Azepine
    • MIYUNZAWHSSBPU-UHFFFAOYSA-N
    • 4-(Boc-amino)azepane
    • AC-4611
    • azepan-4-ylcarbamic acid tert-butyl ester
    • SY259806
    • CS-0048053
    • DTXSID20405215
    • 4-(N-BOC-AMINO)-HEXAHYDRO-1H-AZEPINE
    • (R)-4-(Boc-amino)azepane
    • SY259739
    • DB-010692
    • MFCD28502425
    • 454451-28-6
    • MDL: MFCD04038552
    • Inchi: 1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
    • InChI Key: MIYUNZAWHSSBPU-UHFFFAOYSA-N
    • SMILES: O(C(NC1CCNCCC1)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 214.16800
  • Monoisotopic Mass: 214.168
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 211
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 50.4A^2
  • XLogP3: 1.4

Experimental Properties

  • Density: 1.01
  • Boiling Point: 296.5±33.0 °C at 760 mmHg
  • Flash Point: 133.1±25.4 °C
  • PSA: 50.36000
  • LogP: 2.37290
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

tert-butyl N-(azepan-4-yl)carbamate Security Information

tert-butyl N-(azepan-4-yl)carbamate 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 tert-butyl N-(azepan-4-yl)carbamate

Professional Introduction to Compound with CAS No. 454451-28-6 and Product Name: Tert-butyl N-(azepan-4-yl)carbamate

The compound with CAS No. 454451-28-6 and the product name Tert-butyl N-(azepan-4-yl)carbamate represents a significant advancement in the field of medicinal chemistry, particularly in the design and synthesis of novel bioactive molecules. This compound, characterized by its unique structural framework, has garnered considerable attention due to its potential applications in pharmaceutical research and development. The Tert-butyl N-(azepan-4-yl)carbamate moiety, featuring a tert-butyl group and an azepane ring, contributes to its distinct chemical properties and biological activities, making it a valuable candidate for further exploration.

In recent years, the pharmaceutical industry has witnessed a surge in the development of targeted therapies, driven by the need for more effective and selective drug candidates. The structural features of Tert-butyl N-(azepan-4-yl)carbamate align well with this trend, as the azepane ring is known for its ability to enhance binding affinity and metabolic stability. This compound exemplifies the importance of rational drug design, where structural modifications are meticulously tailored to optimize pharmacokinetic profiles and therapeutic efficacy.

One of the most compelling aspects of Tert-butyl N-(azepan-4-yl)carbamate is its potential in modulating biological pathways associated with neurological disorders. Studies have indicated that azepane derivatives exhibit promising activity in preclinical models of neurodegenerative diseases. The tert-butyl carbamate group further enhances the compound's stability, allowing for prolonged circulation and improved bioavailability. These properties make it an attractive scaffold for developing next-generation therapeutics aimed at addressing unmet medical needs.

The synthesis of Tert-butyl N-(azepan-4-yl)carbamate involves sophisticated organic transformations that highlight the ingenuity of modern synthetic chemistry. The introduction of the azepane ring necessitates careful control over reaction conditions to ensure high yield and purity. Advanced techniques such as transition metal catalysis and asymmetric synthesis have been employed to achieve these objectives, demonstrating the compound's synthetic feasibility and scalability.

Recent research has also explored the pharmacological profile of Tert-butyl N-(azepan-4-yl)carbamate, revealing its potential as an inhibitor of specific enzymes implicated in inflammation and pain pathways. The compound's ability to interact with biological targets at picomolar concentrations underscores its potency and selectivity. This level of activity is crucial for developing drugs that can effectively treat chronic conditions without significant side effects.

The chemical stability of Tert-butyl N-(azepan-4-yl)carbamate is another critical factor that contributes to its suitability for pharmaceutical applications. The tert-butyl group provides steric hindrance, protecting the molecule from degradation under physiological conditions. Additionally, the azepane ring enhances solubility in both aqueous and lipid environments, facilitating absorption and distribution throughout the body.

In conclusion, Tert-butyl N-(azepan-4-yl)carbamate represents a promising candidate for further investigation in medicinal chemistry. Its unique structural features, combined with its favorable pharmacokinetic properties, make it an ideal candidate for developing novel therapeutics. As research continues to uncover new biological targets and mechanisms, compounds like Tert-butyl N-(azepan-4-yl)carbamate are poised to play a pivotal role in advancing patient care.

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