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CS-W001157 4
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3-(Piperazin-1-yl)benzonitrile

  • CAS No. 178928-58-0

  • Cat. No. CS-0067922
  • Purity≥96%
  • MDL No.MFCD06796181

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

3-(Piperazin-1-yl)benzonitrile|CS-0067922

Structure of 178928-58-0

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General Information

  • CAS No. 178928-58-0
  • Cat. No. CS-0067922
  • Purity ≥96%
  • MDL No. MFCD06796181
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₃N₃
  • Molecular Weight 187.24
  • Synonym(s) 3-(1-Piperazinyl)benzonitrile
  • SMILES N#CC1=CC=CC(N2CCNCC2)=C1

Description

3-(Piperazin-1-yl)benzonitrile features a piperazine ring linked to a benzene ring bearing a nitrile group, delivering enhanced solubility and tunable basicity. This scaffold integrates readily into medicinal chemistry libraries, serving as a key building block for kinase inhibitors and bioactive heterocycles due to its ability to form hydrogen bonds and engage in π–π stacking interactions.

Synthesis

  • Route1
    • null|null
      110-85-0
    • In-stock
      3-Bromobenzonitrile|CS-W003968
      6952-59-6
    • ~63%
    • In-stock
      3-(Piperazin-1-yl)benzonitrile|CS-0067922
      178928-58-0

    References

    • Universita Degli Studi Di Siena Patent: US2009/238761 A1, 2009 ; Location in patent: Page/Page column 25; 18 ; US 20090238761 A1
  • Route2
    • null|null
      110-85-0
    • 3-Fluorobenzonitrile Crisaborole  Impurity|CS-0229060
      403-54-3
    • ~67%
    • In-stock
      3-(Piperazin-1-yl)benzonitrile|CS-0067922
      178928-58-0

    References

    • Belfield, Andrew J.; Brown, George R.; Foubister, Alan J.; Ratcliffe, Paul D. Tetrahedron, 1999 , vol. 55, # 46 p. 13285 - 13300
  • Route3
    • In-stock
      Bis(2-chloroethyl)amine hydrochloride|CS-W020124
      821-48-7
    • null|null
      2237-30-1
    • ~43%
    • In-stock
      3-(Piperazin-1-yl)benzonitrile|CS-0067922
      178928-58-0

    References

    • Sun, Aiming; Moore, Terry W.; Gunther, Jillian R.; Kim, Mi-Sun; Rhoden, Eric; Du, Yuhong; Fu, Haian; Snyder, James P.; Katzenellenbogen, John A. ChemMedChem, 2011 , vol. 6, # 4 p. 654 - 666

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362

Quality Control

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Computational Chemistry Data

  • TPSA   39.06
  • LogP   0.96788
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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