Description

1H-Azepine-1-Carboxylic Acid, 3-Ethynylhexahydro-, 1,1-Dimethylethyl Ester is a high-value, advanced pharmaceutical intermediate characterized by its unique azepine ring and ethynyl functional group. This compound matters as a critical building block in modern medicinal chemistry, enabling the synthesis of complex molecules with targeted biological activity. It is primarily needed by R&D and process development teams in the pharmaceutical and biotechnology industries for the development of new therapeutic agents.

Application

• Pharmaceutical Intermediate: A key synthon in the research and development of novel active pharmaceutical ingredients (APIs), particularly for central nervous system (CNS) and oncology targets.
• Medicinal Chemistry Research: Used in structure-activity relationship (SAR) studies and lead optimization due to its versatile ethynyl handle for further functionalization via click chemistry.
• Peptidomimetic Synthesis: Serves as a constrained scaffold in the design and synthesis of peptidomimetics and macrocyclic compounds.
• Chemical Biology Probes: Employed in the creation of chemical probes for studying enzyme function and protein-protein interactions.
• Process Chemistry: Used in scale-up and route development for the commercial manufacturing of complex drug candidates.
• Academic Research: A valuable reagent for universities and research institutes exploring new synthetic methodologies and heterocyclic chemistry.

Basic Information

Item	Details
Product Name	1H-Azepine-1-Carboxylic Acid, 3-Ethynylhexahydro-, 1,1-Dimethylethyl Ester
CAS No.	1628482-82-5
Molecular Formula	C13H19NO2
Molecular Weight	221.30 g/mol
Synonyms	tert-Butyl 3-ethynylhexahydro-1H-azepine-1-carboxylate; 3-Ethynylhexahydro-1H-azepine-1-carboxylic acid tert-butyl ester; 1-Boc-3-ethynylazepane; Boc-3-ethynylazepane; 3-Ethynylazepane-1-carboxylic acid tert-butyl ester; tert-Butyl 3-ethynylazepane-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-ethynylazepane
EINECS	Contact for details

Quality Control

Our 1H-Azepine-1-Carboxylic Acid, 3-Ethynylhexahydro-, 1,1-Dimethylethyl Ester is manufactured under strict quality management systems. Each batch undergoes rigorous analytical testing, including HPLC, GC, and NMR, to ensure high purity and consistent chemical identity. Certificates of Analysis (COA) detailing all specifications are provided with every shipment to support your quality assurance and regulatory documentation needs.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place at a controlled room temperature (typically 15-25°C). Keep away from heat, sparks, and open flame. For long-term storage, consider storing under an inert atmosphere to maintain optimal stability.

Specification

Item	Specification
Appearance	White to off-white solid
Identification (IR)	Conforms to structure
Identification (NMR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Water Content (KF)	≤ 0.5%
Residual Solvents (GC)	Meets ICH guidelines

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.