1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

Name: 1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 912444-89-4
Cat. No. CS-0037021
Molecule weight269.34
Purity≥95%
MDL No.None

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1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate|CS-0037021

Structure of 912444-89-4

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General Information

CAS No. 912444-89-4
Cat. No. CS-0037021
Purity ≥95%
MDL No. None
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₂₃NO₄
Molecular Weight 269.34
Synonym(s) (E)-1-tert-Butyl 4-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
SMILES CCOC(=O)C1=CCCN(CC1)C(=O)OC(C)(C)C

Description

1-tert-Butyl 4-ethyl 2,3,6,7-tetrahydro-1H-azepine-1,4-dicarboxylate features a saturated azepine core with strategically positioned tert-butyl and ethyl ester groups, enabling robust conjugation in complex heterocyclic synthesis. This bench-stable scaffold integrates seamlessly into medicinal chemistry campaigns requiring nitrogen-rich, conformationally constrained motifs for target engagement.

Application

1-tert-Butyl 4-ethyl 2,3,6,7-tetrahydro-1H-azepine-1,4-dicarboxylate serves as a versatile heterocyclic building block for the synthesis of nitrogen-containing scaffolds. Its tetrahydroazepine core enables efficient functionalization at multiple sites, while the orthogonal tert-butyl and ethyl ester groups facilitate selective deprotection and derivatization. The molecule exhibits excellent bench stability and compatibility with standard coupling and reduction protocols, making it well-suited for medicinal chemistry campaigns and process-scale applications.

Synthesis

Route1
- 912444-88-3
- ~95%
- In-stock
  
  912444-89-4
References
- Zhu, Gui-Dong; Gong, Jianchun; Gandhi, Virajkumar B.; Penning, Thomas D.; Giranda, Vincent L. Patent: US2006/229289 A1, 2006 ; Location in patent: Page/Page column 22 ;
Route2
- In-stock
  
  141642-82-2
- ~%
- In-stock
  
  912444-89-4
References
- Song, Song; Zhu, Shou-Fei; Pu, Liu-Yang; Zhou, Qi-Lin Angewandte Chemie - International Edition, 2013 , vol. 52, # 23 p. 6072 - 6075 Angew. Chem., 2013 , vol. 125, # 23 p. 6188 - 6191
Route3
- In-stock
  
  912444-87-2
- ~%
- In-stock
  
  912444-89-4
References
- Song, Song; Zhu, Shou-Fei; Pu, Liu-Yang; Zhou, Qi-Lin Angewandte Chemie - International Edition, 2013 , vol. 52, # 23 p. 6072 - 6075 Angew. Chem., 2013 , vol. 125, # 23 p. 6188 - 6191

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
Precautionary Statements : P264-P270-P330-P501

Quality Control

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Computational Chemistry Data

TPSA 55.84
LogP 2.5068
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aliphatic heterocycle compounds Other aliphatic heterocycles compounds

Key Words

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1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate

CAS No. 912444-89-4

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