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CS-W001157 4
Total: USD 88.00

Isothiazole-4-carboxylic acid

  • CAS No. 822-82-2

  • Cat. No. CS-D0308
  • Purity≥95%
  • MDL No.MFCD08704791

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

Isothiazole-4-carboxylic acid|CS-D0308

Structure of 822-82-2

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General Information

  • CAS No. 822-82-2
  • Cat. No. CS-D0308
  • Purity ≥95%
  • MDL No. MFCD08704791
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₄H₃NO₂S
  • Molecular Weight 129.14
  • Synonym(s) Isothiazole-4-carboxylicacid
  • SMILES O=C(C1=CSN=C1)O

Description

Isothiazole-4-carboxylic acid features a fused heterocyclic core with a carboxylic acid group at the 4-position, conferring enhanced solubility and reactivity. This configuration enables direct integration into diverse synthetic scaffolds, particularly in pharmaceutical and agrochemical discovery. The molecule exhibits robust stability under standard bench conditions and serves as a key building block for bioactive compounds.

Application

Isothiazole-4-carboxylic acid serves as a versatile heterocyclic building block for medicinal chemistry and materials science, offering a stable, electron-deficient core with predictable reactivity. Its carboxylic acid group enables direct derivatization via amide, ester, or acyl chloride formation, facilitating integration into diverse molecular architectures. The scaffold exhibits favorable bench stability and compatibility with standard synthetic protocols, making it suitable for modular library synthesis and API development.

Synthesis

  • Route1
    • 4-Methyl-1,2-thiazole|CS-0262518
      693-90-3
    • ~%
    • In-stock
      Isothiazole-4-carboxylic acid|CS-D0308
      822-82-2

    References

    • Journal of medicinal chemistry, , vol. 13, # 6 p. 1208 - 1212
  • Route2
    • Isothiazole-4,5-dicarboxylic acid|CS-0669675
      66882-70-0
    • ~%
    • In-stock
      Isothiazole-4-carboxylic acid|CS-D0308
      822-82-2

    References

    • Journal of the Chemical Society, , p. 3061,3065
  • Route3

    References

    • Journal of Medicinal Chemistry, , vol. 11, # 1 p. 70 - 73

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   50.19
  • LogP   0.8413
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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