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CS-W001157 4
Total: USD 88.00

5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile

  • CAS No. 5394-41-2

  • Cat. No. CS-0122731
  • Purity≥98%
  • MDL No.MFCD00052885

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

5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile|CS-0122731

Structure of 5394-41-2

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General Information

  • CAS No. 5394-41-2
  • Cat. No. CS-0122731
  • Purity ≥98%
  • MDL No. MFCD00052885
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₇N₅O₂
  • Molecular Weight 229.19
  • Synonym(s) 5-azanyl-1-(4-nitrophenyl)pyrazole-4-carbonitrile
  • SMILES N#CC1=C(N)N(C2=CC=C([N+]([O-])=O)C=C2)N=C1

Synthesis

  • Route1
    • null|null
      100-16-3
    • 2-(Ethoxymethylene)propanedinitrile|CS-0653697
      123-06-8
    • ~88%
    • In-stock
      5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile|CS-0122731
      5394-41-2

    References

    • BAYER PHARMA AKTIENGESELLSCHAFT; HEISLER, Iring; MÜLLER, Thomas; GOLZ, Stefan; TELSER, Joachim; REHWINKEL, Hartmut; SIEBENEICHER, Holger; BUCHMANN, Bernd; ZORN, Ludwig; EIS, Knut; KOPPITZ, Marcus; LINDNER, Niels; HÉROULT, Mélanie; NEUHAUS, Roland Patent: WO2013/182612 A1, 2013 ; Location in patent: Page/Page column 146 ;
  • Route2

    References

    • Dos Santos, Mauricio S.; Gomes, Adriana O.; Bernardino, Alice M. R.; De Souza, Marcos C.; Khan, Misbahul A.; De Brito, Monique A.; Castro, Helena C.; Abreu, Paula A.; Rodrigues, Carlos R.; De Leo, Rosa M. M.; Leon, Leonor L.; Canto-Cavalheirr, Marilene M. Journal of the Brazilian Chemical Society, 2011 , vol. 22, # 2 p. 352 - 358
  • Route3
    • null|null
      100-01-6
    • ~%
    • In-stock
      5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile|CS-0122731
      5394-41-2

    References

    • Journal of Medicinal Chemistry, , vol. 34, # 9 p. 2892 - 2898

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

Quality Control

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Computational Chemistry Data

  • TPSA   110.77
  • LogP   1.23438
  • H_Acceptors   6
  • H_Donors   1
  • Rotatable_Bonds   2

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