3-Aminobenzoic-2,4,5,6-d4 Acid | CAS 78399-79-8

OVERVIEW
3-Aminobenzoic-2,4,5,6-d₄ Acid is a deuterium-labelled derivative of 3-aminobenzoic acid, where four aromatic hydrogen atoms on the benzene ring are replaced by deuterium. This isotopic substitution provides a +4 Da mass difference compared to the non-labelled compound while preserving identical structural, electronic, and chemical properties. The compound is widely used in advanced analytical chemistry, isotope-dilution mass spectrometry (IDMS), metabolic studies, and NMR spectroscopy due to its stability and well-defined isotopic enrichment.

As a stable isotope-labelled compound, 3-Aminobenzoic-2,4,5,6-d₄ Acid serves as a reference standard in trace quantification, reaction mechanism elucidation, and kinetic isotope effect studies. Its deuterium enrichment ensures that it behaves chemically identical to its non-deuterated form while being distinguishable by mass spectrometry, allowing for highly accurate and reproducible analytical measurements.

CHEMICAL INFORMATION

• Name: 3-Aminobenzoic-2,4,5,6-d₄ Acid

• Molecular Formula: C₇H₃D₄NO₂

• Molecular Weight: 143.17 g/mol

• CAS Number: 78399-79-8

• Isotopic Enrichment: Approximately 98–99 atom % D

• Stability: Stable under ambient laboratory conditions; prolonged exposure to light or moisture should be avoided

APPLICATIONS  of  3-Aminobenzoic-2,4,5,6-d4 Acid | CAS 78399-79-8

• Mass Spectrometry Internal Standard:
  3-Aminobenzoic-2,4,5,6-d₄ Acid is extensively employed as an internal standard in LC-MS and GC-MS analyses, particularly for the quantification of 3-aminobenzoic acid and related aromatic carboxylic acids. The +4 Da mass shift allows precise differentiation between labelled and unlabelled molecules, ensuring accurate quantitative results.

• NMR Spectroscopy:
  The deuterated aromatic ring reduces interfering proton signals, making it useful in NMR spectroscopy for structural elucidation, solvent interaction studies, and characterization of aromatic hydrogen-deuterium exchange patterns.

• Metabolic Tracing and Pharmacokinetic Studies:
  The isotopically labelled compound is used as a tracer to investigate metabolic transformations and degradation pathways of aminobenzoic acids in biological systems, enabling precise quantitation of metabolic intermediates.

• Reaction Mechanism and Isotope Effect Studies:
  The incorporation of deuterium atoms at aromatic positions allows chemists to study reaction kinetics, isotopic exchange, and substitution mechanisms, providing valuable insights into the reactivity and stability of aromatic systems.

• Analytical Method Development:
  Utilised in developing and validating quantitative analytical methods for environmental, pharmaceutical, and biochemical samples where precise calibration and recovery studies are essential.

ADVANTAGES  of  3-Aminobenzoic-2,4,5,6-d4 Acid | CAS 78399-79-8

• High isotopic enrichment ensures reliable differentiation in mass spectrometric and spectroscopic analyses.

• Chemically identical to non-deuterated 3-aminobenzoic acid, ensuring consistent chromatographic and physicochemical behaviour.

• Enhanced precision in quantitative assays due to predictable mass shift (+4 Da).

• Reduced ^1H NMR background interference, allowing improved resolution in spectral analysis.

• High thermal and chemical stability suitable for routine analytical and research use.

• Applicable to both qualitative and quantitative isotope-dilution techniques.

HANDLING
3-Aminobenzoic-2,4,5,6-d₄ Acid is considered to have low acute toxicity and is generally regarded as safe for standard laboratory handling.

• Avoid inhalation of fine powders or direct contact with skin and eyes.

• Use standard laboratory protective gear such as gloves, goggles, and a lab coat.

• Handle under a fume hood if large quantities are used or dust formation is likely.

• Store in a tightly sealed container in a cool, dry area away from light, heat, and incompatible substances such as strong acids, bases, and oxidising agents.

• Maintain moisture-free conditions to preserve sample purity and isotopic integrity.

QUALITY & SPECIFICATION
Each production batch of 3-Aminobenzoic-2,4,5,6-d₄ Acid undergoes stringent analytical testing to confirm isotopic enrichment, chemical purity, and structural fidelity. Quality control is typically performed using NMR spectroscopy, infrared spectroscopy, and high-resolution mass spectrometry (HRMS). The compound is supplied with a Certificate of Analysis (COA) indicating ≥ 98 % chemical purity and ≥ 99 % isotopic enrichment.

SUMMARY
3-Aminobenzoic-2,4,5,6-d₄ Acid (CAS 78399-79-8) is a high-purity, stable isotope-labelled derivative of 3-aminobenzoic acid designed for use in advanced analytical, biochemical, and mechanistic research. Its deuterium labelling enables accurate isotopic tracing and quantitative analysis through LC-MS or NMR spectroscopy. With high isotopic integrity, thermal stability, and chemical reliability, it serves as an indispensable standard in isotopic studies, method validation, and reaction mechanism exploration across research and analytical laboratories.