Cas no 478031-36-6 (4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI))

4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI) is a heterocyclic compound featuring an isoxazole core substituted with a carboxamide group and methyl groups at the 3,5-positions. This structure imparts stability and potential reactivity, making it valuable in pharmaceutical and agrochemical research. The compound's well-defined molecular framework allows for precise modifications, facilitating its use as an intermediate in synthetic chemistry. Its purity and consistent performance are critical for applications requiring high specificity, such as drug discovery or material science. The presence of both amide and isoxazole functionalities offers versatility in forming hydrogen bonds and participating in cycloaddition reactions, enhancing its utility in designing novel bioactive molecules.
4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI) structure
478031-36-6 structure
Product Name:4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI)
CAS No:478031-36-6
MF:C7H10N2O2
MW:154.166501522064
MDL:MFCD00794391
CID:1021221
PubChem ID:5149864
Update Time:2025-08-05

4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI) Chemical and Physical Properties

Names and Identifiers

    • 4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI)
    • N,3,5-Trimethyl-1,2-oxazole-4-carboxamide
    • N,3,5-Trimethylisoxazole-4-carboxamide
    • G72084
    • 478031-36-6
    • SCHEMBL353328
    • N,3,5-trimethyl-4-isoxazolecarboxamide
    • CHEMBL1469999
    • 3L-523S
    • SMR000334513
    • 4-ISOXAZOLECARBOXAMIDE, N,3,5-TRIMETHYL-
    • MFCD00794391
    • HMS2642A09
    • AKOS006240808
    • MLS000707121
    • DB-340337
    • MDL: MFCD00794391
    • Inchi: 1S/C7H10N2O2/c1-4-6(7(10)8-3)5(2)11-9-4/h1-3H3,(H,8,10)
    • InChI Key: DXUWUHDVNDSMPT-UHFFFAOYSA-N
    • SMILES: O1C(C)=C(C(NC)=O)C(C)=N1

Computed Properties

  • Exact Mass: 154.074227566g/mol
  • Monoisotopic Mass: 154.074227566g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 161
  • 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: 0.4
  • Topological Polar Surface Area: 55.1?2

4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI) Pricemore >>

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Additional information on 4-Isoxazolecarboxamide,N,3,5-trimethyl-(9CI)

Compound 478031-36-6: A Comprehensive Overview of 4-Isoxazolecarboxamide, N,3,5-trimethyl-(9CI)

Compound 478031-36-6, also known as 4-Isoxazolecarboxamide, N,3,5-trimethyl-(9CI), is a unique chemical entity that has garnered significant attention in the fields of organic chemistry and pharmacology. This compound belongs to the class of isoxazoles, which are five-membered heterocyclic compounds with one oxygen and one nitrogen atom in the ring. The structure of 4-Isoxazolecarboxamide is characterized by a carboxamide group attached to the isoxazole ring at the 4-position, with additional methyl groups at the N, 3, and 5 positions.

The synthesis of 4-Isoxazolecarboxamide involves a series of well-established organic reactions. Typically, the process begins with the preparation of the isoxazole ring through either thermal cyclization or via a Michael addition approach. Subsequent functionalization steps include the introduction of methyl groups at specific positions and the attachment of the carboxamide group. Recent advancements in catalytic methods have enabled more efficient and selective syntheses of this compound, reducing production costs and enhancing scalability.

4-Isoxazolecarboxamide has demonstrated promising biological activity in various assays. Studies have shown that it exhibits potent inhibitory effects on certain enzymes involved in inflammatory pathways, making it a potential candidate for anti-inflammatory drug development. Additionally, research has highlighted its ability to modulate ion channels, which could be exploited for therapeutic applications in neurodegenerative diseases.

In terms of pharmacokinetics, Compound 478031-36-6 displays favorable absorption profiles in preclinical models. Its lipophilic nature facilitates crossing biological membranes, while its metabolic stability ensures sustained levels in systemic circulation. These properties are advantageous for drug delivery systems aimed at targeting chronic conditions requiring prolonged therapeutic effects.

The application of computational chemistry tools has further elucidated the molecular interactions of 4-Isoxazolecarboxamide. Docking studies reveal that its methyl-substituted isoxazole ring interacts favorably with key residues in target proteins, enhancing binding affinity and selectivity. Such insights are invaluable for guiding medicinal chemistry efforts to optimize this compound into a clinical candidate.

In conclusion, Compound 478031-36-6, or 4-Isoxazolecarboxamide, represents a significant advancement in heterocyclic chemistry with potential applications in drug discovery and development. Ongoing research continues to explore its biological profile and therapeutic potential across diverse disease states.

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