Cas no 1416713-22-8 (6-Bromoisoquinoline-3-carboxylic acid)

6-Bromoisoquinoline-3-carboxylic acid is a brominated isoquinoline derivative featuring a carboxylic acid functional group at the 3-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmacologically active molecules and heterocyclic compounds. The bromine substituent at the 6-position enhances its reactivity, enabling selective cross-coupling reactions such as Suzuki or Buchwald-Hartwig amination. The carboxylic acid group further allows for derivatization via esterification, amidation, or other functional group transformations. Its well-defined structure and high purity make it suitable for applications in medicinal chemistry and materials science. The compound is typically handled under standard laboratory conditions, ensuring stability and ease of use in synthetic workflows.
6-Bromoisoquinoline-3-carboxylic acid structure
1416713-22-8 structure
Product Name:6-Bromoisoquinoline-3-carboxylic acid
CAS No:1416713-22-8
MF:C10H6BrNO2
MW:252.064141750336
MDL:MFCD22689652
CID:1028282
Update Time:2025-06-11

6-Bromoisoquinoline-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 6-Bromoisoquinoline-3-carboxylic acid
    • AK136133
    • FCH2309086
    • 3-Isoquinolinecarboxylic acid, 6-bromo-
    • ST2418903
    • AX8257598
    • Z4156
    • 6-Bromo-isoquinoline-3-carboxylic acid
    • MDL： MFCD22689652
    • Inchi： 1S/C10H6BrNO2/c11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8/h1-5H,(H,13,14)
    • InChI Key： WXVPUINLXIXGEP-UHFFFAOYSA-N
    • SMILES： BrC1C=CC2C=NC(C(=O)O)=CC=2C=1

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 234
  • Topological Polar Surface Area: 50.2

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6-Bromoisoquinoline-3-carboxylic acid Related Literature

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Additional information on 6-Bromoisoquinoline-3-carboxylic acid

Comprehensive Overview of 6-Bromoisoquinoline-3-carboxylic acid (CAS No. 1416713-22-8): Properties, Applications, and Research Insights

6-Bromoisoquinoline-3-carboxylic acid (CAS No. 1416713-22-8) is a high-value heterocyclic compound widely utilized in pharmaceutical and agrochemical research. This brominated isoquinoline derivative features a carboxylic acid functional group, making it a versatile building block for synthesizing complex molecules. Its molecular formula, C10H6BrNO2, and unique structural properties have garnered attention in drug discovery, particularly for targeting kinase inhibitors and GPCR modulators.

Recent studies highlight the growing demand for 6-Bromoisoquinoline-3-carboxylic acid in medicinal chemistry, driven by its role in developing anticancer agents and neuroprotective compounds. Researchers frequently search for "isoquinoline derivatives in drug design" or "brominated heterocycles synthesis," reflecting its relevance in cutting-edge therapeutic applications. The compound’s electron-withdrawing bromo group enhances reactivity in cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig couplings, pivotal for creating biaryl scaffolds.

From a synthetic perspective, CAS No. 1416713-22-8 serves as a precursor for small-molecule libraries used in high-throughput screening. Its compatibility with microwave-assisted synthesis and flow chemistry techniques aligns with trends toward sustainable and efficient methodologies. Industry professionals often inquire about "scalable routes to 6-Bromoisoquinoline-3-carboxylic acid" or "its solubility in polar solvents," underscoring its practical utility.

Environmental and regulatory considerations are also critical. While not classified as hazardous, proper handling of brominated compounds is emphasized to minimize waste. The compound’s biodegradability profile and green chemistry alternatives for its production are emerging topics in scientific forums.

In summary, 6-Bromoisoquinoline-3-carboxylic acid (CAS No. 1416713-22-8) bridges fundamental research and industrial innovation. Its applications span drug discovery, material science, and catalysis, making it a focal point for academic and commercial R&D. As interest in tailored heterocycles grows, this compound remains a cornerstone for advancing precision medicine and sustainable chemistry.

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