Cas no 955400-49-4 (2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid)

2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid is a brominated thiazole derivative with significant utility in organic synthesis and pharmaceutical research. Its structural features, including the 2-bromophenyl substituent and carboxylic acid functional group, make it a versatile intermediate for constructing complex heterocyclic frameworks. The compound is particularly valuable in medicinal chemistry for the development of bioactive molecules, owing to its ability to participate in cross-coupling reactions and serve as a precursor for further functionalization. High purity and consistent quality ensure reliable performance in synthetic applications. Its stability under standard conditions and compatibility with common reagents further enhance its practicality in laboratory settings.
2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid structure
955400-49-4 structure
Product Name:2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid
CAS No:955400-49-4
MF:C10H6BrNO2S
MW:284.129140377045
MDL:MFCD07376372
CID:1024261
PubChem ID:43140179
Update Time:2025-05-23

2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(2-Bromophenyl)thiazole-4-carboxylic acid
    • 2-(2-bromophenyl)-1,3-thiazole-4-carboxylic acid
    • 2-(2-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID
    • Y5692
    • DTXSID90655503
    • CS-0209869
    • SB40299
    • AKOS009311708
    • 955400-49-4
    • SCHEMBL2545992
    • 2-(2-Bromophenyl)thiazole-4-carboxylicacid
    • BS-24741
    • MFCD07376372
    • SY359436
    • DB-202039
    • 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid
    • MDL: MFCD07376372
    • Inchi: 1S/C10H6BrNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
    • InChI Key: ZVYCBOMUAAYYML-UHFFFAOYSA-N
    • SMILES: BrC1C=CC=CC=1C1=NC(C(=O)O)=CS1

Computed Properties

  • Exact Mass: 282.93000
  • Monoisotopic Mass: 282.93026g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 252
  • 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: 3.2
  • Topological Polar Surface Area: 78.4?2

Experimental Properties

  • PSA: 78.43000
  • LogP: 3.27080

2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid Security Information

2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid Customs Data

  • HS CODE:2934100090
  • Customs Data:

    China Customs Code:

    2934100090

    Overview:

    2934100090. Compounds that structurally contain a non fused thiazole ring(Whether hydrogenated or not). VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934100090 other compounds containing an unfused thiazole ring (whether or not hydrogenated) in the structure VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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Additional information on 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid

Comprehensive Overview of 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid (CAS No. 955400-49-4)

2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid (CAS No. 955400-49-4) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This brominated thiazole derivative is characterized by its unique molecular structure, combining a thiazole ring with a 2-bromophenyl substituent and a carboxylic acid functional group. Its structural features make it a valuable intermediate in the synthesis of bioactive molecules, particularly in the development of novel heterocyclic compounds with potential therapeutic applications.

The compound's CAS number 955400-49-4 serves as a unique identifier in chemical databases, facilitating precise tracking in research and industrial applications. Recent studies highlight its role in medicinal chemistry, where it acts as a building block for small molecule inhibitors targeting various enzymes. Researchers are particularly interested in its potential applications in drug discovery, especially for conditions like inflammatory diseases and metabolic disorders, which align with current healthcare trends focusing on personalized medicine.

From a synthetic chemistry perspective, 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid offers versatile reactivity due to its bromine atom and carboxylic acid group. These functional groups enable diverse cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings, which are pivotal in modern organic synthesis. This adaptability makes it a sought-after reagent in high-throughput screening libraries and combinatorial chemistry approaches, addressing the growing demand for efficient drug development pipelines.

In the context of green chemistry advancements, researchers are exploring eco-friendly synthetic routes for this compound. Questions like "How to optimize the yield of 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid?" or "What are alternative solvents for its synthesis?" reflect current industry priorities. The compound's structure-activity relationships (SAR) are also under investigation, particularly how modifications affect its bioavailability and target binding affinity – key considerations in preclinical development.

The analytical characterization of CAS 955400-49-4 typically involves advanced techniques like NMR spectroscopy, HPLC purity analysis, and mass spectrometry. These methods ensure batch-to-batch consistency, crucial for pharmaceutical intermediates. Recent publications discuss its crystal structure and hydrogen bonding patterns, providing insights for computational chemistry models – a hot topic in AI-driven drug design platforms that leverage machine learning for molecular optimization.

Industrial applications of this thiazole carboxylic acid derivative extend to material science, where its conjugated system shows potential in organic electronics. With the rise of flexible electronics and OLED technologies, researchers are examining its photophysical properties for possible use in functional materials. This multidisciplinary relevance makes 2-(2-Bromophenyl)-1,3-thiazole-4-carboxylic acid a compound of interest across scientific domains, from life sciences to advanced materials engineering.

Storage and handling recommendations for this compound emphasize standard laboratory safety protocols, with particular attention to its light-sensitive nature. Proper chemical storage conditions (typically under inert atmosphere at low temperatures) maintain its stability – a frequent query among laboratory technicians. The compound's shelf life and degradation products are subjects of ongoing stability studies, important for quality control in manufacturing processes.

Emerging research directions include exploring the biological activity of this compound's derivatives against neglected tropical diseases, responding to global health priorities. Its molecular docking potential with various protein targets is being computationally modeled, bridging cheminformatics and experimental pharmacology. As the scientific community increasingly focuses on sustainable chemistry, future developments may reveal greener synthetic pathways or biocatalytic production methods for this valuable chemical building block.

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