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tert-Butyl 6,6-difluoro-1,4-diazepane-1-carboxylate

  • CAS No. 1166820-07-0

  • Cat. No. CS-0112801
  • Purity≥98%
  • MDL No.MFCD17015572

*For research and further manufacturing use only, not for direct human use.

tert-Butyl 6,6-difluoro-1,4-diazepane-1-carboxylate|CS-0112801

Structure of 1166820-07-0

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General Information

  • CAS No. 1166820-07-0
  • Cat. No. CS-0112801
  • Purity ≥98%
  • MDL No. MFCD17015572
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₈F₂N₂O₂
  • Molecular Weight 236.26
  • Synonym(s) 6,6-Difluoro-[1,4]Diazepane-1-Carboxylic Acid Tert-Butyl Ester(WX630010)
  • SMILES O=C(N1CCNCC(F)(F)C1)OC(C)(C)C

Description

tert-Butyl 6,6-difluoro-1,4-diazepane-1-carboxylate features a sterically shielded, bench-stable diazepane core bearing two fluorine atoms at the 6-position. This electron-deficient heterocycle integrates readily into medicinal chemistry scaffolds, offering enhanced metabolic stability and modulated basicity. The tert-butyl ester group enables convenient deprotection under mild acidic conditions.

Application

tert-Butyl 6,6-difluoro-1,4-diazepane-1-carboxylate serves as a valuable building block in medicinal chemistry, enabling the incorporation of a rigid, electron-deficient diazepane scaffold into bioactive molecules. The difluorinated ring enhances metabolic stability and modulates basicity, while the tert-butoxycarbonyl group provides convenient protection for amine-directed transformations. Its bench-stable nature and compatibility with standard coupling and deprotection protocols facilitate efficient synthesis of complex heterocyclic targets.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   41.57
  • LogP   1.462
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   0

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