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1H-Pyrrole-2-carbonitrile

  • CAS No. 4513-94-4

  • Cat. No. CS-D0926
  • Purity≥95%
  • MDL No.MFCD00234061

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

1H-Pyrrole-2-carbonitrile|CS-D0926

Structure of 4513-94-4

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General Information

  • CAS No. 4513-94-4
  • Cat. No. CS-D0926
  • Purity ≥95%
  • MDL No. MFCD00234061
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₄N₂
  • Molecular Weight 92.10
  • Synonym(s) Pyrrole-2-carbonitrile
  • SMILES N#CC1=CC=CN1

Description

1H-Pyrrole-2-carbonitrile features a conjugated pyrrole ring with a nitrile group at the 2-position, enabling integration into heterocyclic frameworks. This electron-deficient moiety facilitates coupling reactions and serves as a key building block in synthetic medicinal chemistry and materials science.

Synthesis

  • Route1

    References

    • TIBOTEC PHARMACEUTICALS LTD. Patent: WO2006/35061 A1, 2006 ; Location in patent: Page/Page column 50 ;
  • Route2
    • 1H-Pyrrole-2-carbaldehyde oxime|CS-0036536
      32597-34-5
    • ~96%
    • In-stock
      1H-Pyrrole-2-carbonitrile|CS-D0926
      4513-94-4

    References

    • Sardarian; Shahsavari-Fard; Shahsavari; Ebrahimi Tetrahedron Letters, 2007 , vol. 48, # 14 p. 2639 - 2643
  • Route3

    References

    • Kuo, Chun-Wei; Zhu, Jia-Liang; Wu, Jen-Dar; Chu, Cheng-Ming; Yao, Ching-Fa; Shia, Kak-Shan Chemical Communications, 2007 , # 3 p. 301 - 303

Safety Information

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GHS Pictogram :
GHS No : GHS05,GHS07
Signal Word : Danger
UN#: 1760
Class : 8
Packing Group : Ⅲ
Hazard Statements : H302+H312+H332-H315-H318-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   39.58
  • LogP   0.88638
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   0

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