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CS-W001157 4
Total: USD 88.00

3,5-Dimethylisoxazole

  • CAS No. 300-87-8

  • Cat. No. CS-0005667
  • Purity≥98%
  • MDL No.MFCD00003156

*For research and further manufacturing use only, not for direct human use.

3,5-Dimethylisoxazole|CS-0005667

Structure of 300-87-8

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General Information

  • CAS No. 300-87-8
  • Cat. No. CS-0005667
  • Purity ≥98%
  • MDL No. MFCD00003156
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₇NO
  • Molecular Weight None
  • Synonym(s) DIMETHYLISOXAZOLE(3,5-)
  • SMILES CC1=CC(C)=NO1

Description

3,5-Dimethylisoxazole is a bench-stable heterocyclic scaffold featuring two methyl groups at the 3- and 5-positions, enhancing its lipophilicity and metabolic stability. This electron-rich isoxazole integrates readily into medicinal chemistry libraries, serving as a bioisostere for phenyl rings or other heterocycles in drug discovery.

Application

3,5-Dimethylisoxazole serves as a stable, bench-ready heterocyclic building block for medicinal and synthetic chemistry. Its electron-rich isoxazole core facilitates diverse functionalization, including electrophilic substitution and transition-metal-catalyzed coupling reactions. The methyl groups enhance solubility and metabolic stability, making it valuable in API scaffold development. Ideal for rapid library synthesis due to its predictable reactivity and ease of purification.

Synthesis

  • Route1
    • null|null
      123-54-6
    • ~79%
    • In-stock
      3,5-Dimethylisoxazole|CS-0005667
      300-87-8

    References

    • Griesbeck, Axel G.; Franke, Marco; Neudoerfl, Joerg; Kotaka, Hidehiro Beilstein Journal of Organic Chemistry, 2011 , vol. 7, p. 127 - 134
  • Route2
    • null|null
      53009-14-6
    • ~%
    • In-stock
      3,5-Dimethylisoxazole|CS-0005667
      300-87-8

    References

    • Synthesis, , # 4 p. 439 - 442
  • Route3
    • null|null
      71989-66-7
    • ~39%
    • In-stock
      3,5-Dimethylisoxazole|CS-0005667
      300-87-8
    • In-stock
      1H-Pyrazol-1-ol|CS-0052531
      81945-73-5
    • null|null
      71989-59-8

    References

    • Journal of Organic Chemistry, , vol. 45, # 1 p. 76 - 80

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02
Signal Word : Warning
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226
Precautionary Statements : P210-P233-P240-P241-P242-P243-P280-P370+P378-P501

Quality Control

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Computational Chemistry Data

  • TPSA   26.03
  • LogP   1.29144
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   0

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