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CS-W001157 4
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2-(4-Aminophenyl)-2-methylpropanenitrile

  • CAS No. 115279-57-7

  • Cat. No. CS-D0635
  • Purity≥98%
  • MDL No.MFCD09909912

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

2-(4-Aminophenyl)-2-methylpropanenitrile|CS-D0635

Structure of 115279-57-7

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General Information

  • CAS No. 115279-57-7
  • Cat. No. CS-D0635
  • Purity ≥98%
  • MDL No. MFCD09909912
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₂N₂
  • Molecular Weight 160.22
  • Synonym(s) benzeneacetonitrile, 4-amino-alpha,alpha-dimethyl-
  • SMILES N#CC(C)(C)C(C=C1)=CC=C1N

Application

2-(4-Aminophenyl)-2-methylpropanenitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of aryl-substituted nitriles and heterocyclic scaffolds. Its para-aminophenyl functionality facilitates coupling reactions and derivatization, while the sterically hindered nitrile group offers stability and compatibility with diverse reaction conditions. The compound functions effectively in amide formation, electrophilic substitution, and transition-metal-catalyzed transformations, supporting efficient route development for API candidates.

Synthesis

  • Route1

    References

    • TAKEDA PHARMACEUTICAL COMPANY LIMITED Patent: US2009/137595 A1, 2009 ;
  • Route2

    References

    • Acta Chemica Scandinavica (1947-1973), , vol. 8, p. 1203,1207 Acta Chemica Scandinavica (1947-1973), , vol. 9, p. 210,214

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

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Computational Chemistry Data

  • TPSA   49.81
  • LogP   2.06998
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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