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CS-W001157 4
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Ethyl 5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylate

  • CAS No. 613240-18-9

  • Cat. No. CS-0454270
  • Molecule weight285.22
  • Purity≥98%
  • MDL No.None

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

Ethyl 5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylate|CS-0454270

Structure of 613240-18-9

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General Information

  • CAS No. 613240-18-9
  • Cat. No. CS-0454270
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₀F₃NO₃
  • Molecular Weight 285.22
  • Synonym(s) 5-(4-TRIFLUOROMETHYLPHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
  • SMILES CCOC(=O)C1=NOC(=C1)C2=CC=C(C=C2)C(F)(F)F

Synthesis

  • Route1
    • Ethyl 2,4-dioxo-4-(4-(trifluoromethyl)phenyl)butanoate|CS-0364954
      613240-19-0
    • ~94%
    • Ethyl 5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylate|CS-0454270
      613240-18-9

    References

    • N.V. ORGANON; PHARMACOPEIA, LLC; PALIN, Ronald; RATCLIFFE, Paul, David; KULTGEN, Steven, G.; HO, Koc-Kan; ROUGHTON, Andrew, Laird; OHLMEYER, Michael Patent: WO2010/91009 A1, 2010 ; Location in patent: Page/Page column 41 ; WO 2010/091009 A1
  • Route2
    • null|null
      1383527-52-3
    • ~74%
    • Ethyl 5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxylate|CS-0454270
      613240-18-9

    References

    • Kuo, Gee-Hong; Zhang, Yan; Shen, Lan; Lu, Songfeng; Demarest, Keith T.; Peiton, Patricia Patent: US2007/244094 A1, 2007 ; Location in patent: Page/Page column 35-36 ;
  • Route3

    References

    • SHIONOGI and CO., LTD. Patent: EP1690538 A1, 2006 ; Location in patent: Page/Page column 90 ;

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   52.33
  • LogP   3.5371
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   3

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