Cas no 1017513-51-7 (5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid)

5-(3,4-Difluorophenyl)-1,2-oxazole-3-carboxylic acid is a fluorinated heterocyclic compound featuring a 1,2-oxazole (isoxazole) core substituted with a 3,4-difluorophenyl group at the 5-position and a carboxylic acid moiety at the 3-position. This structure imparts unique electronic and steric properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The difluorophenyl group enhances lipophilicity and metabolic stability, while the carboxylic acid functionality allows for further derivatization via amidation or esterification. Its rigid isoxazole scaffold contributes to molecular recognition in bioactive compounds. Suitable for cross-coupling reactions and medicinal chemistry applications, this compound offers versatility in the design of novel small-molecule therapeutics and functional materials.
5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid structure
1017513-51-7 structure
Product Name:5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CAS No:1017513-51-7
MF:C10H5F2NO3
MW:225.148409605026
MDL:MFCD07377121
CID:1080481
PubChem ID:33679719
Update Time:2025-05-25

5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 5-(3,4-difluorophenyl)isoxazole-3-carboxylic acid
    • 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
    • F2158-0578
    • SBB079035
    • STL213203
    • SY268041
    • ALBB-035274
    • DTXSID20652803
    • EN300-238078
    • DB-295676
    • 5-(3,4-difluorophenyl)isoxazole-3-carboxylicacid
    • NS-02800
    • AKOS002657720
    • SCHEMBL11902348
    • 1017513-51-7
    • 3-isoxazolecarboxylic acid, 5-(3,4-difluorophenyl)-
    • GUQAHOANQYNQHL-UHFFFAOYSA-N
    • MFCD07377121
    • MDL: MFCD07377121
    • Inchi: 1S/C10H5F2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)
    • InChI Key: GUQAHOANQYNQHL-UHFFFAOYSA-N
    • SMILES: FC1=C(C=CC(=C1)C1=CC(C(=O)O)=NO1)F

Computed Properties

  • Exact Mass: 225.02374935g/mol
  • Monoisotopic Mass: 225.02374935g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 277
  • 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: 2.1
  • Topological Polar Surface Area: 63.3?2

Experimental Properties

  • Density: 1.5±0.1 g/cm3
  • Melting Point: NA
  • Boiling Point: 430.7±45.0 °C at 760 mmHg
  • Flash Point: 214.3±28.7 °C
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid Security Information

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5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid Related Literature

Additional information on 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid

Comprehensive Overview of 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid (CAS No. 1017513-51-7)

5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid (CAS No. 1017513-51-7) is a fluorinated heterocyclic compound that has garnered significant attention in pharmaceutical and agrochemical research due to its unique structural features and potential applications. This compound belongs to the oxazole family, a class of five-membered heterocycles containing oxygen and nitrogen atoms, which are widely recognized for their bioactivity and versatility in drug design. The presence of the 3,4-difluorophenyl moiety further enhances its physicochemical properties, making it a valuable intermediate in synthetic chemistry.

In recent years, the demand for fluorinated organic compounds like 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid has surged, driven by their role in the development of novel therapeutics and specialty chemicals. Researchers are particularly interested in its potential as a building block for kinase inhibitors, anti-inflammatory agents, and antimicrobial drugs. The compound's carboxylic acid functionality allows for further derivatization, enabling the creation of esters, amides, and other derivatives with tailored properties. This adaptability aligns with the growing trend of structure-activity relationship (SAR) studies in medicinal chemistry.

The synthesis of CAS No. 1017513-51-7 typically involves multi-step organic reactions, including cyclization and fluorination processes. Advanced techniques such as microwave-assisted synthesis and flow chemistry have been explored to optimize its production, addressing the need for greener and more efficient synthetic routes. These innovations resonate with the broader scientific community's focus on sustainable chemistry and process intensification, which are frequently searched topics in academic and industrial circles.

From an analytical perspective, 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid is characterized using techniques like nuclear magnetic resonance (NMR), high-performance liquid chromatography (HPLC), and mass spectrometry (MS). These methods ensure high purity and confirm the structural integrity of the compound, which is critical for its application in high-value industries. The compound's stability under various conditions is also a subject of ongoing research, as it impacts its storage, handling, and formulation in end-use products.

In the context of drug discovery, CAS No. 1017513-51-7 has been investigated for its potential to modulate biological targets such as enzymes and receptors. Its fluorine atoms contribute to enhanced binding affinity and metabolic stability, properties highly sought after in modern pharmacophores. This aligns with the increasing popularity of fluorine in drug design, a topic frequently queried in scientific databases and forums. Additionally, the compound's oxazole core is known to participate in hydrogen bonding and π-π stacking interactions, further expanding its utility in molecular recognition.

Beyond pharmaceuticals, 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid finds applications in material science, particularly in the development of organic electronic materials and liquid crystals. Its conjugated system and polar functional groups make it a candidate for optoelectronic devices, a field experiencing rapid growth due to the demand for renewable energy technologies. This interdisciplinary relevance underscores the compound's versatility and aligns with trending searches on advanced materials and green technology.

In summary, 5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid (CAS No. 1017513-51-7) represents a compelling example of how fluorinated heterocycles can bridge the gap between fundamental research and industrial applications. Its multifaceted properties and adaptability to various synthetic strategies make it a valuable asset in the toolkit of chemists and researchers worldwide. As the scientific community continues to explore its potential, this compound is poised to play a pivotal role in addressing some of the most pressing challenges in healthcare, agriculture, and sustainable technology.

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