Description

6-Chloro-4-[(2,2,3,3-D4-Cyclopropylethynyl)Trifluoromethylhydroxymethyl]-3H-Benzoxazol-2-One is a high-value, deuterated benzoxazolone derivative designed for advanced research and development. This compound matters as a sophisticated building block and intermediate, offering unique isotopic labeling for mechanistic studies and metabolic stability enhancement in new chemical entities. It is primarily needed by pharmaceutical and agrochemical R&D teams focused on developing novel active ingredients with improved pharmacokinetic profiles.

Application

• Pharmaceutical Intermediate: Key building block in the synthesis of deuterated drug candidates for metabolic and pharmacokinetic (DMPK) studies.
• Isotope Labeling Reagent: Used as a source of deuterium (D4) for isotopic labeling in tracer studies and analytical method development.
• Agrochemical Research: Intermediate for developing novel, labeled active ingredients with potential for improved environmental fate studies.
• Metabolite Synthesis: Employed in the preparation of stable isotope-labeled metabolites for use as internal standards in LC-MS/MS bioanalysis.
• Medicinal Chemistry Probe: Utilized to investigate structure-activity relationships (SAR) where the cyclopropylethynyl and trifluoromethylhydroxymethyl motifs are critical.
• Chemical Biology Tool: Serves as a precursor for activity-based probes or PROTACs targeting specific enzymes or pathways.

Basic Information

Product Name	6-Chloro-4-[(2,2,3,3-D4-Cyclopropylethynyl)Trifluoromethylhydroxymethyl]-3H-Benzoxazol-2-One
CAS No.	1189694-49-2
Molecular Formula	C14H5D4ClF3NO3
Molecular Weight	349.74 g/mol (for monoisotopic mass)
Synonyms	6-Chloro-4-[(2,2,3,3-tetradeuteriocyclopropyl)ethynyl]-α,α,α-trifluoro-2-oxo-2H-1,3-benzoxazole-4-methanol; 2H-Benzoxazol-2-one, 6-chloro-4-[(2,2,3,3-D4-cyclopropylethynyl)(trifluoromethyl)hydroxymethyl]-3H-; Deuterated Benzoxazolone Intermediate; (2,2,3,3-D4-Cyclopropylethynyl)Trifluoromethylhydroxymethyl Chlorobenzoxazolone
EINECS	Contact for details

Quality Control

Our 6-Chloro-4-[(2,2,3,3-D4-Cyclopropylethynyl)Trifluoromethylhydroxymethyl]-3H-Benzoxazol-2-One is produced under strict quality management systems. Each batch undergoes rigorous analytical testing, including NMR (1H, 19F, 13C), HPLC, and MS, to confirm identity, isotopic purity (D4), and chemical purity. Certificates of Analysis (COA) detailing all specifications are provided and can be tailored to meet specific research or regulatory requirements.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry place at a controlled room temperature (15-25°C). This compound is hygroscopic (moisture-sensitive) and should be handled under anhydrous conditions to maintain stability. For long-term storage, consider storing under an inert atmosphere.

Specification

Item	Specification
Appearance	White to off-white solid
Identification (IR)	Conforms to structure
Identification (NMR)	Conforms to structure (1H, 19F, 13C)
Purity (HPLC)	≥ 97.0%
Isotopic Purity (D4, MS)	≥ 98.0 atom % D
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.