Cas no 1152531-95-7 (3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid)

3-(2,6-Difluorophenyl)-1,2-oxazole-5-carboxylic acid is a fluorinated heterocyclic compound featuring a 1,2-oxazole (isoxazole) core substituted with a 2,6-difluorophenyl group and a carboxylic acid functionality at the 5-position. This structure imparts unique electronic and steric properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The difluorophenyl moiety enhances metabolic stability and lipophilicity, while the carboxylic acid group allows for further derivatization via amidation or esterification. Its rigid heterocyclic framework contributes to improved binding affinity in target interactions. The compound is particularly useful in the development of bioactive molecules, offering precise tunability for structure-activity relationship studies. High purity and consistent synthesis protocols ensure reliability for research applications.
3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid structure
1152531-95-7 structure
Product Name:3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CAS No:1152531-95-7
MF:C10H5F2NO3
MW:225.148409605026
MDL:MFCD10694989
CID:4572803
PubChem ID:43150133
Update Time:2025-05-19

3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid
    • 5-Isoxazolecarboxylic acid, 3-(2,6-difluorophenyl)-
    • EN300-75623
    • SCHEMBL19555995
    • CS-0260696
    • 1152531-95-7
    • 3-(2,6-Difluorophenyl)isoxazole-5-carboxylic acid
    • 3-(2,6-Difluorophenyl)-5-isoxazolecarboxylic acid
    • CWB53195
    • AKOS005205673
    • F88397
    • DB-423758
    • Z369737870
    • 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylicacid
    • MDL: MFCD10694989
    • Inchi: 1S/C10H5F2NO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-4H,(H,14,15)
    • InChI Key: KFNLXJCGJPSLIF-UHFFFAOYSA-N
    • SMILES: O1C(C(O)=O)=CC(C2=C(F)C=CC=C2F)=N1

Computed Properties

  • Exact Mass: 225.024
  • Monoisotopic Mass: 225.024
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 267
  • 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: 63.3A^2
  • XLogP3: 2.1

Experimental Properties

  • Density: 1.5±0.1 g/cm3
  • Melting Point: 181-183 °CEnamineEN300-75623
  • Boiling Point: 400.5±45.0 °C at 760 mmHg
  • Flash Point: 196.0±28.7 °C
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid Security Information

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Additional information on 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid

Professional Introduction to Compound with CAS No. 1152531-95-7 and Product Name: 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid

The compound identified by the CAS number 1152531-95-7 and the product name 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid represents a significant advancement in the field of chemical biology and pharmaceutical research. This compound belongs to a class of heterocyclic derivatives that have garnered considerable attention due to their unique structural properties and potential biological activities. The presence of both fluorine substituents and an oxazole ring in its molecular framework imparts distinct chemical and pharmacological characteristics, making it a valuable candidate for further exploration in drug discovery and therapeutic development.

Recent studies have highlighted the importance of 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid in the design of novel bioactive molecules. The fluorine atoms at the 2 and 6 positions of the phenyl ring enhance the lipophilicity and metabolic stability of the compound, which are critical factors in determining its bioavailability and efficacy. Additionally, the oxazole ring contributes to its stability and reactivity, allowing for diverse chemical modifications that can fine-tune its biological profile. These attributes make it an attractive scaffold for developing compounds with targeted therapeutic effects.

In the realm of medicinal chemistry, the synthesis and characterization of 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid have been subjects of extensive research. Advanced synthetic methodologies have been employed to optimize its production, ensuring high yield and purity. Techniques such as palladium-catalyzed cross-coupling reactions and metal-mediated cyclizations have been particularly useful in constructing the complex heterocyclic core. These synthetic advancements not only facilitate large-scale production but also enable the rapid exploration of structural analogs, thereby accelerating the discovery process.

The biological activity of 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid has been investigated across various disease models. Preliminary studies suggest that this compound exhibits promising properties as an inhibitor of certain enzymes implicated in inflammatory responses and cancer progression. The fluorinated phenyl moiety is particularly noteworthy for its ability to interact with specific binding pockets on target proteins, modulating their function. Such interactions may lead to novel therapeutic strategies for conditions characterized by abnormal enzymatic activity.

Moreover, the oxazole ring in 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid has been shown to influence its pharmacokinetic behavior. This structural feature enhances binding affinity while minimizing off-target effects, a crucial consideration in drug development. Computational modeling has played a pivotal role in understanding these interactions at a molecular level. By leveraging molecular dynamics simulations and quantum mechanical calculations, researchers have gained insights into how this compound interacts with biological targets, providing a foundation for rational drug design.

Recent clinical trials have begun to explore the therapeutic potential of derivatives based on 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid. These trials focus on evaluating their efficacy in treating conditions such as chronic inflammation and certain types of cancer. The results are promising, indicating that this class of compounds may offer significant advantages over existing treatments due to their improved selectivity and reduced side effects. As more data becomes available, it is expected that additional applications will emerge.

The future direction of research on 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid lies in expanding its chemical diversity through structural modifications. By introducing variations at different positions within the molecule, researchers aim to uncover new biological activities and enhance existing ones. Collaborative efforts between synthetic chemists and biologists are essential in this endeavor. Such interdisciplinary approaches will foster innovation and drive the development of next-generation pharmaceuticals.

In conclusion,3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid (CAS No. 1152531-95-7) represents a compelling example of how structural innovation can lead to novel therapeutic agents. Its unique combination of fluorine substituents and an oxazole ring provides a rich framework for designing bioactive molecules with potential applications across multiple therapeutic areas. As research continues to uncover its full potential,this compound is poised to make significant contributions to the field of medicinal chemistry.

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