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Ethyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate

  • CAS No. 2107836-53-1

  • Cat. No. CS-0162870
  • Molecule weight207.27
  • Purity≥98%
  • MDL No.None

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

Ethyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate|CS-0162870

Structure of 2107836-53-1

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General Information

  • CAS No. 2107836-53-1
  • Cat. No. CS-0162870
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₇NO₂
  • Molecular Weight 207.27
  • Synonym(s) Cyclohepta[b]pyrrole-2-carboxylic acid, 1,4,5,6,7,8-hexahydro-, ethyl ester
  • SMILES O=C(C1=CC(CCCCC2)=C2N1)OCC

Description

Ethyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate is a saturated heterocyclic ester featuring a fused seven-membered ring system with a pyrrolidine core. This bench-stable compound serves as a versatile intermediate in the synthesis of nitrogen-containing scaffolds, particularly for medicinal chemistry applications where controlled solubility and metabolic stability are critical.

Application

Ethyl 1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-2-carboxylate serves as a versatile heterocyclic building block for medicinal chemistry and natural product synthesis. The saturated pyrrolidine core exhibits excellent functional group tolerance and facilitates modular derivatization via nucleophilic substitution or hydrogenation. Its ethyl ester moiety enables straightforward manipulation in standard coupling reactions, while the bench-stable, crystalline solid form supports reliable handling and purification in multi-step syntheses.

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

Quality Control

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Computational Chemistry Data

  • TPSA   42.09
  • LogP   2.4603
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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