Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate

Name: Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate
Brand: ChemScene
Availability: InStock
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CAS No. 748805-96-1
Cat. No. CS-0035519
Purity≥98%
MDL No.MFCD20257684

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate|CS-0035519

Structure of 748805-96-1

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General Information

CAS No. 748805-96-1
Cat. No. CS-0035519
Purity ≥98%
MDL No. MFCD20257684
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₉NO₃
Molecular Weight 213.27
Synonym(s) tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
SMILES C=C1CN(CCOC1)C(=O)OC(C)(C)C

Description

Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate features a strained oxazepane ring with a methylene group at the 6-position, enabling site-specific functionalization. This bench-stable scaffold integrates readily into complex molecular architectures, offering enhanced solubility and controlled reactivity for synthetic applications in medicinal chemistry and macrocycle construction.

Application

Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate serves as a versatile scaffold for the synthesis of bioactive heterocycles, leveraging its pendant methylene group for selective functionalization. The oxazepane core provides structural rigidity and favorable conformational bias, while the tert-butyl ester enables straightforward deprotection under mild acidic conditions. This compound exhibits excellent bench stability, tolerates diverse reaction conditions, and facilitates efficient access to complex nitrogen-containing frameworks relevant to medicinal chemistry and process development.

Synthesis

Route1
- In-stock
  
  1871-57-4
- In-stock
  
  26690-80-2
- ~46%
- In-stock
  
  748805-96-1
References
- PFIZER INC.; SPRINGER, John Robert; DEVADAS, Balekudru; GARLAND, Danny James; GRAPPERHAUS, Margaret Lanahan; HAN, Seungil; HOCKERMAN, Susan Landis; HUGHES, Robert Owen; SAIAH, Eddine; SCHNUTE, Mark Edward; SELNESS, Shaun Raj; WALKER, Daniel Patrick; WAN, Zhao-Kui; XING, Li; ZAPF, Christoph Wolfgang; SCHMIDT, Michelle, Ann Patent: WO2014/68527 A1, 2014 ; Location in patent: Page/Page column 85; 86 ;

Safety Information

Download SDS

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

Quality Control

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Computational Chemistry Data

TPSA 38.77
LogP 1.8099
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Olefins

Building Blocks Skeleton Aliphatic heterocycle compounds Other aliphatic heterocycles compounds

Key Words

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Tert-Butyl 6-methylene-1,4-oxazepane-4-carboxylate

CAS No. 748805-96-1

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