Cas no 1353679-63-6 (4-Bromo-1-methyl-1H-1,3-benzodiazole)

4-Bromo-1-methyl-1H-1,3-benzodiazole is a heterocyclic aromatic compound featuring a benzodiazole core substituted with a bromine atom at the 4-position and a methyl group at the 1-position. This structure imparts reactivity suitable for further functionalization, making it a valuable intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. The bromine substituent enables cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, facilitating the construction of complex molecular frameworks. Its stability and well-defined reactivity profile enhance its utility in medicinal chemistry for the development of bioactive molecules. The compound is typically handled under inert conditions to preserve its integrity.
4-Bromo-1-methyl-1H-1,3-benzodiazole structure
1353679-63-6 structure
Product Name:4-Bromo-1-methyl-1H-1,3-benzodiazole
CAS No:1353679-63-6
MF:C8H7BrN2
MW:211.058580636978
MDL:MFCD18378523
CID:2621013
PubChem ID:67993271
Update Time:2025-06-13

4-Bromo-1-methyl-1H-1,3-benzodiazole Chemical and Physical Properties

Names and Identifiers

    • 4-Bromo-1-methyl-1H-benzimidazole
    • 4-Bromo-1-methyl-1H-benzo[d]imidazole
    • 4-bromo-1-methyl-1H-1,3-benzodiazole
    • 4-Bromo-1-methyl-1H-benzoimidazole
    • 4-bromo-1-methylbenzimidazole
    • 2-butylnoic acid
    • 1H-Benzimidazole, 4-bromo-1-methyl-
    • NE52930
    • CM13871
    • AS06203
    • CM13870
    • AK154861
    • 4-BROMO-1-METHYL-1,3-BENZODIAZOLE
    • SY113269
    • AKOS022691241
    • 1353679-63-6
    • DK-0044
    • PB48305
    • MFCD18378523
    • DB-099817
    • CS-0037180
    • Z1269128357
    • 4-bromo-1-methyl-benzimidazole
    • EN300-125592
    • SCHEMBL9981117
    • 826-635-0
    • 4-Bromo-1-methyl-1H-1,3-benzodiazole
    • MDL: MFCD18378523
    • Inchi: 1S/C8H7BrN2/c1-11-5-10-8-6(9)3-2-4-7(8)11/h2-5H,1H3
    • InChI Key: RQJWIWNNDYLKNI-UHFFFAOYSA-N
    • SMILES: BrC1=CC=CC2=C1N=CN2C

Computed Properties

  • Exact Mass: 209.97926g/mol
  • Monoisotopic Mass: 209.97926g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 151
  • 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
  • Topological Polar Surface Area: 17.8
  • XLogP3: 2.1

Experimental Properties

  • Density: 1.60±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Slightly soluble (2.1 g/l) (25 o C),

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Additional information on 4-Bromo-1-methyl-1H-1,3-benzodiazole

Comprehensive Overview of 4-Bromo-1-methyl-1H-1,3-benzodiazole (CAS No. 1353679-63-6): Properties, Applications, and Industry Insights

4-Bromo-1-methyl-1H-1,3-benzodiazole (CAS 1353679-63-6) is a heterocyclic organic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its versatile structural framework. This benzodiazole derivative is characterized by a bromine substituent at the 4-position and a methyl group at the 1-position, which enhances its reactivity and utility in synthetic chemistry. Researchers and industries are increasingly exploring its potential as a building block for drug discovery, particularly in the development of kinase inhibitors and antimicrobial agents.

The compound's molecular formula, C8H7BrN2, and its unique chemical properties make it a valuable intermediate in organic synthesis. Recent studies highlight its role in cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig couplings, which are pivotal for constructing complex molecules. With the growing demand for small-molecule therapeutics, 4-Bromo-1-methyl-1H-1,3-benzodiazole has emerged as a key candidate for optimizing drug-like properties, including bioavailability and metabolic stability.

In the context of green chemistry, this compound aligns with the industry's shift toward sustainable synthesis methods. Its compatibility with catalytic processes reduces the need for hazardous reagents, addressing environmental concerns. Additionally, its applications extend to material science, where it contributes to the design of organic semiconductors and luminescent materials. As the demand for high-performance electronic materials rises, 4-Bromo-1-methyl-1H-1,3-benzodiazole offers a promising avenue for innovation.

From a commercial perspective, the global market for benzodiazole derivatives is expanding, driven by their use in pharmaceutical intermediates and agrochemical formulations. Suppliers and manufacturers are investing in scalable production methods to meet the needs of research institutions and industrial players. Frequently searched terms like "buy 4-Bromo-1-methyl-1H-1,3-benzodiazole" and "CAS 1353679-63-6 suppliers" reflect its rising demand. Quality control and regulatory compliance remain critical, ensuring the compound's suitability for GMP-grade applications.

Looking ahead, the integration of AI-driven drug discovery and computational chemistry is expected to further elevate the significance of 4-Bromo-1-methyl-1H-1,3-benzodiazole. Its structural motifs are being analyzed via machine learning algorithms to predict novel biological activities, accelerating the development of next-generation therapeutics. As researchers continue to explore its potential, this compound is poised to play a pivotal role in advancing precision medicine and sustainable chemical innovation.

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