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CS-W001157 4
Total: USD 88.00

1,1-dioxide-3-oxo-1,2-Benzisothiazole-2(3H)-acetonitrile

  • CAS No. 52188-12-2

  • Cat. No. CS-0220139
  • Purity≥97%
  • MDL No.None

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

1,1-dioxide-3-oxo-1,2-Benzisothiazole-2(3H)-acetonitrile|CS-0220139

Structure of 52188-12-2

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General Information

  • CAS No. 52188-12-2
  • Cat. No. CS-0220139
  • Purity ≥97%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆N₂O₃S
  • Molecular Weight 222.22
  • Synonym(s) (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
  • SMILES C1=CC=C2C(=C1)C(=O)N(CC#N)S2(=O)=O

Synthesis

  • Route1

    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
    • null|null
      107-14-2
    • null|null
      77697-00-8
    • ~80%
    • 1,1-dioxide-3-oxo-1,2-Benzisothiazole-2(3H)-acetonitrile|CS-0220139
      52188-12-2

    References

    • Schapira, Celia B.; Perillo, Isabel A. Journal of Heterocyclic Chemistry, 1993 , vol. 30, # 4 p. 1051 - 1056
  • Route3

    References

    • Getz, John J.; Prankerd, Richard J.; Sloan, Kenneth B. Journal of Organic Chemistry, 1993 , vol. 58, # 18 p. 4913 - 4918

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   78.24
  • LogP   0.35468
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   1

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