Cas no 194032-35-4 (Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate)

Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate is a protected diazepane derivative commonly used as an intermediate in organic synthesis and pharmaceutical research. The tert-butyloxycarbonyl (Boc) group provides stability under basic conditions while allowing selective deprotection under acidic conditions, facilitating further functionalization. The 3-methyl substitution enhances structural diversity, making it valuable for constructing complex heterocyclic frameworks. This compound is particularly useful in medicinal chemistry for the development of bioactive molecules, including potential therapeutic agents targeting neurological and cardiovascular systems. Its well-defined reactivity and compatibility with standard synthetic protocols make it a reliable building block for researchers. Proper handling under inert conditions is recommended to preserve its integrity.
Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate structure
194032-35-4 structure
Product Name:Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate
CAS No:194032-35-4
MF:C11H22N2O2
MW:214.304583072662
MDL:MFCD11616041
CID:116513
PubChem ID:22121934
Update Time:2025-10-31

Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate Chemical and Physical Properties

Names and Identifiers

    • tert-Butyl 3-methyl-1,4-diazepane-1-carboxylate
    • 1-Boc-3-methyl-1,4-diazepane
    • 1H-1,4-Diazepine-1-carboxylicacid, hexahydro-3-methyl-, 1,1-dimethylethyl ester
    • TETRT-BUTYL3-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE
    • 1-t-butoxycarbonyl-3-methyl-hexahydro-1H-1,4-diazepine
    • 1H-1,4-Diazepine-1-carboxylic acid, hexahydro-3-Methyl-, 1,1-diMethylethyl ester
    • 1-Boc-3-Methyl-[1,4]diazepane
    • 1-N-Boc-3-methyl-1,4-diazepane
    • 1H-1,4-Diazepine-1-carboxylicacid,hexahydro-3-methyl-,1,1-dimethylethylester
    • tert-butyl-3-Methyl-1,4-Diazepane-1-Carboxylate
    • AK206893
    • Hexahydro-2(S)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine
    • TERT-BUTYL (3R)-3-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE
    • AMOT0425
    • GDTFCUXOVITPHU-UHFFFAOYSA-N
    • 194032-35-4
    • 4-(tert-butoxycarbonyl)-hexahydro-2-methyl-1H-1,4-diazepine
    • FT-0669185
    • AKOS005266564
    • MFCD09840678
    • SY253657
    • Z1505710322
    • EN300-1229133
    • AS-30191
    • CS-0054823
    • SCHEMBL2898103
    • MFCD15072097
    • (S)-1-Boc-3-methyl-1,4-diazepane
    • SY108152
    • FT-0755032
    • AB53694
    • (R)-1-Boc-3-methyl-1,4-diazepane
    • tert-Butyl 3-methyl-1,4-diazepane-1-carboxylate, AldrichCPR
    • PB20606
    • AM84980
    • AB70611
    • BB 0261431
    • MFCD11616041
    • DB-065842
    • tert-butyl3-methyl-1,4-diazepane-1-carboxylate
    • Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate
    • MDL: MFCD11616041
    • Inchi: 1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
    • InChI Key: GDTFCUXOVITPHU-UHFFFAOYSA-N
    • SMILES: O(C(N1CCCNC(C)C1)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 214.16800
  • Monoisotopic Mass: 214.168
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 223
  • 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
  • Surface Charge: -1
  • Tautomer Count: nothing
  • XLogP3: 4.6
  • Topological Polar Surface Area: 41.6

Experimental Properties

  • Density: 0.98
  • Boiling Point: 288.3±23.0°C at 760 mmHg
  • Flash Point: 128.2°C
  • Refractive Index: 1.456
  • PSA: 41.57000
  • LogP: 1.87200

Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate Security Information

Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate 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 3-Methyl-1,4-Diazepane-1-Carboxylate

Recent Advances in the Synthesis and Applications of Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate (CAS: 194032-35-4)

Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate (CAS: 194032-35-4) is a key intermediate in the synthesis of various biologically active compounds, particularly in the pharmaceutical and agrochemical industries. Recent studies have highlighted its importance in the development of novel therapeutic agents, owing to its unique structural properties and versatility in chemical transformations. This research brief aims to provide an overview of the latest advancements related to this compound, focusing on its synthesis, applications, and potential future directions.

In a 2023 study published in the Journal of Medicinal Chemistry, researchers explored the use of Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate as a precursor for the synthesis of potent gamma-aminobutyric acid (GABA) receptor modulators. The study demonstrated that the compound's diazepane ring structure could be efficiently functionalized to yield derivatives with enhanced binding affinity and selectivity for GABA-A receptors. These findings open new avenues for the development of anxiolytic and sedative drugs with improved efficacy and reduced side effects.

Another significant development was reported in Organic Letters, where a novel catalytic asymmetric synthesis of Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate was achieved using a chiral palladium catalyst. This method offers a more efficient and enantioselective route to the compound, addressing previous challenges related to racemization and low yields. The study also highlighted the potential of this synthetic approach for large-scale production, which could facilitate its broader application in drug discovery programs.

Recent patent filings have also underscored the growing interest in Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate as a building block for kinase inhibitors. A 2024 patent application by a leading pharmaceutical company disclosed the use of this compound in the synthesis of selective JAK3 inhibitors, which are being investigated for the treatment of autoimmune diseases such as rheumatoid arthritis and psoriasis. The patent highlights the compound's role in improving the pharmacokinetic properties of these inhibitors, including enhanced oral bioavailability and metabolic stability.

In addition to its pharmaceutical applications, Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate has also been explored in agrochemical research. A recent study in the Journal of Agricultural and Food Chemistry demonstrated its utility as an intermediate in the synthesis of novel neonicotinoid analogs with improved insecticidal activity and reduced environmental toxicity. This research aligns with the growing demand for safer and more sustainable pest control solutions.

Looking ahead, the versatility of Tert-Butyl 3-Methyl-1,4-Diazepane-1-Carboxylate suggests its continued relevance in chemical and biological research. Future studies may focus on expanding its applications in targeted drug delivery systems, as well as exploring its potential in the development of new materials with unique properties. The compound's robust synthetic accessibility and functional group compatibility make it a valuable asset for interdisciplinary research efforts.

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