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Di-tert-butyl 1,4,5-oxadiazepane-4,5-dicarboxylate

  • CAS No. 243973-69-5

  • Cat. No. CS-0162815
  • Molecule weight302.37
  • Purity≥97%
  • MDL No.None

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

Di-tert-butyl 1,4,5-oxadiazepane-4,5-dicarboxylate|CS-0162815

Structure of 243973-69-5

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General Information

  • CAS No. 243973-69-5
  • Cat. No. CS-0162815
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₂₆N₂O₅
  • Molecular Weight 302.37
  • Synonym(s) 4,5-bis-tert-butyloxycarbonyl[1,4,5]oxadiazepane
  • SMILES O=C(N1CCOCCN1C(OC(C)(C)C)=O)OC(C)(C)C

Description

Di-tert-butyl 1,4,5-oxadiazepane-4,5-dicarboxylate features a stable oxadiazepane core flanked by sterically hindered tert-butyl esters, enabling robust protection of the dicarboxylate functionality. This configuration enhances solubility in organic media and facilitates selective deprotection under mild acidic conditions, making it ideal for iterative synthesis in complex molecule assembly.

Application

Di-tert-butyl 1,4,5-oxadiazepane-4,5-dicarboxylate serves as a stable, bench-ready building block for the synthesis of strained heterocyclic scaffolds. Its orthogonally protected 1,4,5-oxadiazepane core enables selective deprotection and functionalization under mild conditions. The tert-butyl esters facilitate purification and enhance solubility in organic media, while the oxadiazepane ring system provides access to biologically relevant nitrogen-containing macrocycles via standard coupling and cyclization protocols.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   68.31
  • LogP   2.4058
  • H_Acceptors   5
  • H_Donors   0
  • Rotatable_Bonds   0

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