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Ethyl 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxylate

  • CAS No. 97026-71-6

  • Cat. No. CS-0587165
  • Molecule weight265.69
  • Purity≥98%
  • MDL No.None

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

Ethyl 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxylate|CS-0587165

Structure of 97026-71-6

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General Information

  • CAS No. 97026-71-6
  • Cat. No. CS-0587165
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₂ClNO₃
  • Molecular Weight 265.69
  • Synonym(s) 4-Isoxazolecarboxylicacid,3-(4-chlorophenyl)-5-methyl-,ethylester
  • SMILES CCOC(=O)C1=C(ON=C1C2=CC=C(C=C2)Cl)C

Synthesis

  • Route1

    References

    • F. HOFFMANN-LA ROCHE AG; DOTT, Pascal; HANLON, Steven Paul; HILDBRAND, Stefan; IDING, Hans; THOMAS, Andrew; WALDMEIER, Pius Patent: WO2013/57123 A1, 2013 ; Location in patent: Page/Page column 37 ;
  • Route2
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      54716-02-8
    • 4-Chloro-N-hydroxybenzimidoyl chloride|CS-0450472
      28123-63-9
    • ~%
    • Ethyl 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxylate|CS-0587165
      97026-71-6

    References

    • Zamponi, Gerald W.; Stotz, Stephanie C.; Staples, Richard J.; Andro, Tina M.; Nelson, Jared K.; Hulubei, Victoria; Blumenfeld, Alex; Natale, Nicholas R. Journal of Medicinal Chemistry, 2003 , vol. 46, # 1 p. 87 - 96
  • Route3

    References

    • Doyle,F.P. et al. Journal of the Chemical Society, 1963 , p. 5838 - 5845

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

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Computational Chemistry Data

  • TPSA   52.33
  • LogP   3.48012
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   3

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