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1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

  • CAS No. 209917-93-1

  • Cat. No. CS-0179531
  • Molecule weight281.19
  • Purity≥98%
  • MDL No.None

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

1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid|CS-0179531

Structure of 209917-93-1

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General Information

  • CAS No. 209917-93-1
  • Cat. No. CS-0179531
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₆F₃N₃O₂
  • Molecular Weight 281.19
  • Synonym(s) Berotralstat Related Compound 1
  • SMILES O=C(C1=CC(C(F)(F)F)=NN1C2=CC=CC(C#N)=C2)O

Synthesis

  • Route1
    • null|null
      209919-64-2
    • ~90%
    • 1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid|CS-0179531
      209917-93-1

    References

    • Bristol-Myers Squibb Pharma Company Patent: EP946508 B1, 2009 ; Location in patent: Page/Page column 38 ;
  • Route2
    • null|null
      284463-59-8
    • ~16%
    • 1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid|CS-0179531
      209917-93-1

    References

    • AJINOMOTO CO., INC.; Matsumoto, Kayo; Sugiki, Masayuki; Yamada, Tatsuhiro; Noguchi, Misato; Takayanagi, Masaru; Takada, Atsushi; Nakagawa, Tadakiyo; Miyanaga, Wataru; Muronoi, Shin; Taniguchi, Shinya Patent: US2013/23563 A1, 2013 ; Location in patent: Paragraph 0516-0518 ;
  • Route3
    • null|null
      335275-67-7
    • ~%
    • 1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid|CS-0179531
      209917-93-1

    References

    • Bristol-Myers Squibb Pharma Company Patent: US6329527 B1, 2001 ;

Safety Information

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GHS Pictogram : N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   78.91
  • LogP   2.46098
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   2

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