1-Methylimidazole-d3 (ring-d3) | CAS 4166-68-1

OVERVIEW  of  1-Methylimidazole-d3 (ring-d3) | CAS 4166-68-1

1-Methylimidazole-d₃ (ring-d₃) (CAS 4166-68-1) is a partially deuterated isotopic analog of 1-methylimidazole, where three deuterium atoms replace hydrogen atoms on the imidazole ring. This stable isotope-labeled compound retains identical chemical and physical properties to its non-deuterated form while offering a distinct mass shift of +3 Da, making it ideal for analytical and mechanistic studies.

It is widely used in mass spectrometry (MS), NMR spectroscopy, and kinetic isotope effect (KIE) studies. Its isotopic substitution enables precise quantification, tracing, and structural elucidation in research involving imidazole-based molecules and related chemical systems.

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CHEMICAL INFORMATION

• Name: 1-Methylimidazole-d₃

• Molecular Formula: C₄H₃D₃N₂

• Molecular Weight: 85.12 g/mol

• CAS Number: 4166-68-1

• Isotopic Labeling: Three deuterium atoms located on the imidazole ring

• Chemical Class: Deuterated heterocyclic base; stable isotope-labeled compound

• Stability: Chemically stable; non-hygroscopic

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APPLICATIONS  of  1-Methylimidazole-d3 (ring-d3) | CAS 4166-68-1

• Mass Spectrometry (MS) Internal Standard:
  Used as an internal reference compound in LC-MS and GC-MS for the quantification of 1-methylimidazole and similar analytes in complex mixtures.

• NMR Spectroscopy:
  The deuterated ring reduces proton interference in ¹H NMR and enhances analytical clarity in ²H NMR studies.

• Mechanistic & Kinetic Studies:
  Valuable for exploring isotope effects, reaction mechanisms, and deuterium exchange reactions in imidazole-containing systems.

• Pharmaceutical & Biochemical Research:
  Utilized in metabolic tracing, drug degradation studies, and analysis of imidazole-based pharmaceuticals and intermediates.

• Analytical Method Development:
  Serves as a standard compound for developing calibration curves and isotopic correction models in high-precision analytical chemistry.

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ADVANTAGES  of  1-Methylimidazole-d3 (ring-d3) | CAS 4166-68-1

• Distinct +3 Da isotopic shift enables clear MS differentiation.

• Maintains identical chemical reactivity and chromatographic behavior as native 1-methylimidazole.

• Enhances reproducibility and quantitative accuracy in MS-based analyses.

• Suitable for both aqueous and organic analytical systems.

• Non-radioactive, safe, and chemically stable for long-term use.

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HANDLING, STORAGE & SAFETY

• Handling: Use under well-ventilated conditions; avoid inhalation and direct contact.

• Storage: Store in a cool (2–8 °C), dry, and dark environment in sealed containers.

• Safety: May cause mild irritation to skin or eyes; handle with standard laboratory PPE.

• Disposal: Dispose of according to institutional guidelines for organic solvent waste.

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QUALITY & SPECIFICATION

• Chemical Purity: ≥ 98 %

• Isotopic Enrichment: ≥ 98 atom % D

• Physical State: Liquid

• Analytical Verification: Confirmed by ¹H NMR, ²H NMR, GC-MS or LC-MS

• Documentation: Certificate of Analysis (CoA) provided with isotopic and purity confirmation

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SUMMARY
1-Methylimidazole-d₃ (ring-d₃) (CAS 4166-68-1) is a high-quality, ring-deuterated isotopic analog of 1-methylimidazole, optimized for quantitative mass spectrometry, mechanistic, and spectroscopic applications. With high isotopic enrichment and stability, it provides reliable mass discrimination and analytical precision for research in chemical kinetics, drug metabolism, and isotope tracing studies. Its robust performance and chemical equivalence to the native compound make it a preferred choice for deuterium-labeled reference and calibration applications.

 

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