Cas no 285978-27-0 (1-Methylimidazole-d)

1-Methylimidazole-d (C4D6N2) is a deuterated derivative of 1-methylimidazole, where hydrogen atoms are replaced with deuterium. This isotopically labeled compound is primarily used as a solvent, catalyst, or intermediate in organic synthesis and pharmaceutical research. Its key advantages include enhanced stability in NMR studies due to reduced signal interference from deuterium, making it valuable for mechanistic investigations and spectral analysis. The deuteration also minimizes proton exchange, improving reaction control in acid-base catalysis. With high isotopic purity and consistent performance, 1-Methylimidazole-d is particularly useful in kinetic studies, deuterium labeling, and specialized synthetic applications requiring precise isotopic effects.
1-Methylimidazole-d structure
1-Methylimidazole-d structure
Product Name:1-Methylimidazole-d
CAS No:285978-27-0
MF:C4H6N2
MW:88.1408104896545
CID:1065955
PubChem ID:11343986
Update Time:2025-06-15

1-Methylimidazole-d Chemical and Physical Properties

Names and Identifiers

    • 1-Methylimidazole-d6
    • 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole
    • 1-Methylimidazole-d
    • DTXSID80462884
    • 1-Methylimidazole-d6, 98 atom % D
    • 285978-27-0
    • HY-59137S
    • CS-0564122
    • D99404
    • 1-(Methyl-d3)-1H-imidazole-2,4,5-d3
    • Inchi: 1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/i1D3,2D,3D,4D
    • InChI Key: MCTWTZJPVLRJOU-RLTMCGQMSA-N
    • SMILES: N1(C([2H])=NC([2H])=C1[2H])C([2H])([2H])[2H]

Computed Properties

  • Exact Mass: 88.090758676g/mol
  • Monoisotopic Mass: 88.090758676g/mol
  • Isotope Atom Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 6
  • Rotatable Bond Count: 0
  • Complexity: 44.8
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.1
  • Topological Polar Surface Area: 17.8?2

Experimental Properties

  • Density: 1.104 g/mL at 25 °C

1-Methylimidazole-d Security Information

1-Methylimidazole-d Pricemore >>

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Additional information on 1-Methylimidazole-d

Comprehensive Guide to 1-Methylimidazole-d (CAS No. 285978-27-0): Properties, Applications, and Industry Insights

1-Methylimidazole-d (CAS No. 285978-27-0), a deuterated analog of 1-Methylimidazole, is a specialized chemical compound gaining traction in pharmaceutical research, material science, and analytical chemistry. Its unique isotopic labeling (deuterium substitution) enhances its utility in NMR spectroscopy, drug metabolism studies, and kinetic isotope effect (KIE) investigations. This article delves into its molecular characteristics, synthetic pathways, and cutting-edge applications while addressing trending queries like "deuterated solvents in drug development" and "stable isotope labeling techniques."

The growing demand for deuterated compounds in life sciences has positioned 1-Methylimidazole-d as a pivotal tool. Researchers leverage its deuterium-labeled imidazole ring to trace molecular interactions with minimal interference, a technique aligned with the "green chemistry" movement. Its role in catalysis (e.g., ionic liquid formulations) and battery electrolyte additives further aligns with industry shifts toward sustainable energy solutions—a hot topic in 2024.

Synthetically, 285978-27-0 is produced via deuterium exchange reactions or custom deuterium incorporation during imidazole ring formation. Advanced purification methods like column chromatography ensure >98% isotopic purity, critical for high-resolution mass spectrometry (HRMS) applications. Notably, its stability under acidic/basic conditions makes it ideal for probing enzyme mechanisms, a frequent focus in "AI-driven drug discovery" forums.

From a commercial perspective, 1-Methylimidazole-d caters to niche markets, with suppliers emphasizing custom deuterium enrichment levels (e.g., 99% D or 99.5% D). This flexibility addresses diverse needs, from academic research to industrial-scale API synthesis. SEO analytics reveal rising searches for "deuterated building blocks for PET imaging" and "isotopically labeled ligands," underscoring its relevance in radiopharmaceuticals.

Quality control protocols for CAS No. 285978-27-0 involve rigorous HPLC-DAD and GC-MS validation, ensuring compliance with ICH Q3D guidelines for elemental impurities. Storage recommendations (-20°C under inert atmosphere) and material compatibility data are frequently queried by lab technicians, reflecting practical user concerns.

Emerging applications include its use in OLED materials (deuteration reduces vibrational quenching) and deuterium-switchable catalysts, topics dominating materials science conferences. As the global deuterated chemicals market projects a 6.8% CAGR (2024–2030), 1-Methylimidazole-d exemplifies how isotopic engineering bridges academic innovation and industrial scalability.

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