Description

2-Acetoxybenzoic-3,4,5,6-D4 Acid is a deuterium-labeled isotopologue of acetylsalicylic acid, a compound of significant importance in analytical chemistry and pharmaceutical research. This high-purity labeled standard is essential for creating precise and reliable internal standards for quantitative mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. It is primarily used by analytical laboratories, pharmaceutical R&D departments, and contract research organizations (CROs) engaged in drug metabolism and pharmacokinetics (DMPK) studies, bioanalytical method development, and quality control of aspirin and related pharmaceutical products.

Application

• Internal Standard for Mass Spectrometry: Serves as a critical internal standard for the accurate quantification of acetylsalicylic acid and its metabolites in complex biological matrices like plasma, serum, and urine.
• Drug Metabolism Studies (DMPK): Used in pharmacokinetic and metabolic stability studies to track and quantify the parent drug, enabling precise measurement of absorption, distribution, metabolism, and excretion (ADME) profiles.
• Bioanalytical Method Development & Validation: Essential for developing and validating robust, sensitive, and specific LC-MS/MS methods in compliance with regulatory guidelines (e.g., FDA, EMA).
• NMR Spectroscopy Solvent: Acts as a deuterated solvent or shift reference in NMR experiments to study molecular structure and dynamics without proton interference.
• Pharmaceutical Impurity Profiling: Aids in the identification and quantification of process-related impurities and degradation products in aspirin-based drug formulations.
• Stable Isotope Labeling Research: Used as a building block or tracer in mechanistic studies and synthetic chemistry to investigate reaction pathways.

Basic Information

Product Name	2-Acetoxybenzoic-3,4,5,6-D4 Acid
CAS No.	97781-16-3
Molecular Formula	C9H4D4O4
Molecular Weight	184.19 g/mol
Synonyms	Acetylsalicylic Acid-d4; Aspirin-d4; 2-(Acetyloxy)benzoic-3,4,5,6-d4 Acid; Deuterated Acetylsalicylic Acid; ASA-d4; Benzoic-3,4,5,6-d4 acid, 2-(acetyloxy)-; [3,4,5,6-2H4]Aspirin; O-Acetylsalicylic Acid-d4
EINECS	Contact for details

Quality Control

Every batch of our 2-Acetoxybenzoic-3,4,5,6-D4 Acid is manufactured and analyzed under strict quality systems to ensure the highest standards of isotopic purity and chemical integrity. Our products undergo rigorous quality testing, including advanced spectroscopic and chromatographic techniques, to ensure compliance with industry standards for labeled compounds. Certificates of Analysis (COA) detailing isotopic enrichment, chemical purity, and analytical methods (NMR, HPLC, MS) are available upon request.

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); therefore, containers must be kept tightly sealed and under anhydrous conditions if necessary to maintain stability and purity. For long-term storage, consider storing under an inert atmosphere.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Identification (NMR)	Conforms to structure
Purity (HPLC)	≥ 98.0%
Isotopic Enrichment	≥ 98 atom % D
Chemical Purity	≥ 95%
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.