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CS-W001157 4
Total: USD 88.00

(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid

  • CAS No. 52188-11-1

  • Cat. No. CS-0072023
  • Purity≥97%
  • MDL No.MFCD00688358

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

(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid|CS-0072023

Structure of 52188-11-1

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General Information

  • CAS No. 52188-11-1
  • Cat. No. CS-0072023
  • Purity ≥97%
  • MDL No. MFCD00688358
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇NO₅S
  • Molecular Weight 241.22
  • Synonym(s) (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
  • SMILES O=S1(N(CC(O)=O)C(C2=C1C=CC=C2)=O)=O

Synthesis

  • Route1
    • Ethyl 2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetate|CS-0127725
      24683-20-3
    • ~86%
    • (1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid|CS-0072023
      52188-11-1

    References

    • D'Ascenzio, Melissa; Carradori, Simone; De Monte, Celeste; Secci, Daniela; Ceruso, Mariangela; Supuran, Claudiu T. Bioorganic and Medicinal Chemistry, 2014 , vol. 22, # 6 p. 1821 - 1831
  • Route2

    References

    • Chiesi Farmaceutici S.p.A.; ARMANI, Elisabetta; Amari, Gabriele; Capaldi, Carmelida; Carzaniga, Laura; La Porta, Elena; Guala, Matilde Patent: US2013/102576 A1, 2013 ;
  • Route3

    References

    • Wrobel, Jay; Dietrich, Arlene; Woolson, Shiela A.; Millen, Jane; McCaleb, Michael; et al. Journal of Medicinal Chemistry, 1992 , vol. 35, # 24 p. 4613 - 4627

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-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   91.75
  • LogP   -0.0843
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   2

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