Description

6-Chloro-7-Hydroxy-4-[2-(2,2,3,3-Tetradeuteriocyclopropyl)Ethynyl]-4-(Trifluoromethyl)-1H-3,1-Benzoxazin-2-One is a high-value, deuterated organic compound designed for advanced research and development applications. Its core value lies in its incorporation of deuterium atoms, which are strategically placed to modify metabolic pathways and enhance the stability of target molecules. This makes it a critical intermediate for pharmaceutical and agrochemical scientists focused on creating novel active ingredients with improved pharmacokinetic and environmental profiles. The compound is primarily needed by R&D teams in medicinal chemistry, process development, and analytical laboratories working on next-generation deuterated drugs and specialty chemicals.

Application

• Pharmaceutical Intermediate: Key building block in the synthesis of deuterated drug candidates, particularly for metabolic stability studies and the development of New Chemical Entities (NCEs).
• Medicinal Chemistry Research: Used in structure-activity relationship (SAR) studies to investigate the isotope effect on biological activity and drug metabolism.
• Agrochemical Development: Intermediate for creating novel, deuterated active ingredients aimed at improving efficacy and environmental persistence profiles.
• Isotope Labeling: Serves as a source of deuterium labels for tracer studies in metabolic research and mechanistic investigations.
• Process Chemistry: Used in route scouting and optimization for the scalable production of deuterated fine chemicals.
• Analytical Reference Standard: High-purity material for use as a certified reference standard in LC-MS, NMR, and other analytical methods for quantification and identification.

Basic Information

Item	Details
Product Name	6-Chloro-7-Hydroxy-4-[2-(2,2,3,3-Tetradeuteriocyclopropyl)Ethynyl]-4-(Trifluoromethyl)-1H-3,1-Benzoxazin-2-One
CAS No.	1189857-89-3
Molecular Formula	C₁₅H₅D₄ClF₃NO₃
Molecular Weight	363.75 g/mol (approx.)
Synonyms	4-(2-(2,2,3,3-Tetradeuteriocyclopropyl)ethynyl)-6-chloro-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one; Deuterated Benzoxazinone Derivative; 6-Chloro-7-hydroxy-4-(2-(2,2,3,3-tetradeuteriocyclopropyl)ethynyl)-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one; [D4]-Labeled Cyclopropylacetylene Benzoxazinone; CAS 1189857-89-3
EINECS	Contact for details

Quality Control

Every batch of our 6-Chloro-7-Hydroxy-4-[2-(2,2,3,3-Tetradeuteriocyclopropyl)Ethynyl]-4-(Trifluoromethyl)-1H-3,1-Benzoxazin-2-One is produced and tested under a strict quality management system. We employ advanced analytical techniques including HPLC, NMR, and LC-MS to ensure high chemical purity, isotopic enrichment, and structural identity. Certificates of Analysis (COA) detailing purity, assay, and impurity profiles are provided with each shipment. Our quality commitment aligns with cGMP principles for pharmaceutical intermediates, ensuring traceability and consistency for critical R&D and scale-up projects.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry place at a controlled room temperature (15-25°C). The compound is light-sensitive (store away from light). For long-term storage, consider storing under an inert atmosphere to maintain stability.

Specification

Item	Specification
Appearance	White to off-white solid
Identification (IR)	Conforms to structure
Identification (NMR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Isotopic Purity (D-content)	≥ 98 atom % D
Water Content (KF)	≤ 0.5%
Residue on Ignition	≤ 0.1%

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