tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate

Name: tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 1174020-52-0
Cat. No. CS-W022984
Molecule weight231.29
Purity≥97%
MDL No.MFCD14585015

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tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate|CS-W022984

Structure of 1174020-52-0

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General Information

CAS No. 1174020-52-0
Cat. No. CS-W022984
Purity ≥97%
MDL No. MFCD14585015
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₂₁NO₄
Molecular Weight 231.29
Synonym(s) tert-Butyl 2-(hydroxymethyl)
SMILES CC(C)(C)OC(=O)N1CCCOC(CO)C1

Description

tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate features a hydroxymethyl-functionalized oxazepane core, enabling direct derivatization in late-stage synthesis. The tert-butyl ester group provides stability and ease of removal under mild acidic conditions. This scaffold integrates readily into complex molecular architectures requiring heterocyclic amine handles with controlled polarity and solubility.

Application

tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate serves as a versatile scaffold for the synthesis of bioactive heterocycles, enabling efficient access to oxazepane-containing pharmacophores. The pendant hydroxymethyl group facilitates downstream functionalization via oxidation, protection, or coupling reactions, while the tert-butyl ester provides stability and ease of purification. This compound exhibits excellent bench stability and compatibility with standard synthetic protocols, making it well-suited for medicinal chemistry campaigns targeting CNS therapeutics and kinase inhibitors.

Synthesis

Route1
- In-stock
  
  24424-99-5
- 1207254-23-6
- ~80%
- In-stock
  
  1174020-52-0
References
- KHAMRAI, Uttam; Karak, Sumit Kumar; Ronsheim, Matthew; Saha, Ashis Kumar Patent: US2010/168080 A1, 2010 ; Location in patent: Page/Page column 89 ;

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

Quality Control

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Computational Chemistry Data

TPSA 59
LogP 1.0047
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Alcohol

Building Blocks Skeleton Aliphatic heterocycle compounds Other aliphatic heterocycles compounds

Key Words

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tert-Butyl 2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate

CAS No. 1174020-52-0

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