Description

4-(4-Hydroxy-1-Butynl)-α,α-Di-(Methyl-D3)-Benzeneacetic Acid Methyl Ester is a high-purity, deuterated organic building block of significant interest in advanced chemical synthesis. This compound is valued for its role in the development of isotopically labeled molecules, which are critical for research in pharmacokinetics, metabolism studies, and analytical method development. It is primarily utilized by pharmaceutical R&D laboratories, contract research organizations (CROs), and fine chemical manufacturers focused on producing novel active pharmaceutical ingredients (APIs) and diagnostic agents.

Application

• Pharmaceutical Intermediate: Serves as a key synthon in the synthesis of deuterated drug candidates, potentially enhancing metabolic stability and enabling tracer studies.
• Metabolic Research: Used as a stable isotope-labeled internal standard in Liquid Chromatography-Mass Spectrometry (LC-MS) and Gas Chromatography-Mass Spectrometry (GC-MS) for accurate quantification in biological matrices.
• Medicinal Chemistry: Employed in structure-activity relationship (SAR) studies to investigate the impact of deuteration on the biological activity and toxicity profile of lead compounds.
• API Development: Integrated into the synthesis pathway of complex, isotopically labeled Active Pharmaceutical Ingredients for clinical trials and commercial production.
• Academic Research: Utilized in university and institutional labs for fundamental studies in organic synthesis, reaction mechanisms, and isotope chemistry.

Basic Information

Product Name	4-(4-Hydroxy-1-Butynl)-α,α-Di-(Methyl-D3)-Benzeneacetic Acid Methyl Ester
CAS No.	1020719-49-6
Molecular Formula	C15H13D6O4
Molecular Weight	275.35 g/mol
Synonyms	Methyl 4-(4-hydroxybut-1-yn-1-yl)-α,α-bis(trideuteriomethyl)benzeneacetate; Methyl 2-(4-(4-hydroxybut-1-yn-1-yl)phenyl)-2-(trideuteriomethyl)propanoate; 4-(4-Hydroxy-1-butynyl)-α,α-bis(methyl-d3)-benzeneacetic acid methyl ester; Deuterated Benzeneacetic Acid Ester Derivative; (4-(4-Hydroxybut-1-yn-1-yl)phenyl)(d3-methyl)acetic acid methyl ester; 1020719-49-6; α,α-Bis(trideuteriomethyl)-4-(4-hydroxy-1-butynyl)benzeneacetic Acid Methyl Ester
EINECS	Contact for details

Quality Control

Our deuterated compounds are manufactured under strict quality control protocols to ensure high isotopic purity and chemical integrity. Each batch is characterized using advanced analytical techniques including NMR (¹H, ¹³C, and ²H), High-Performance Liquid Chromatography (HPLC), and Mass Spectrometry (MS). A comprehensive Certificate of Analysis (COA) detailing assay, isotopic enrichment (D%), and impurity profiles is provided with every shipment to support your regulatory and research 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). The compound is light-sensitive; prolonged exposure to light should be avoided 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 (²H NMR)	≥ 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.