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CS-W001157 4
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4-Chloropyrimidine-2-carbonitrile

  • CAS No. 898044-48-9

  • Cat. No. CS-0044783
  • Purity≥97%
  • MDL No.None

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

4-Chloropyrimidine-2-carbonitrile|CS-0044783

Structure of 898044-48-9

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General Information

  • CAS No. 898044-48-9
  • Cat. No. CS-0044783
  • Purity ≥97%
  • MDL No. None
  • Storage -20°C, sealed storage, away from moisture
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₂ClN₃
  • Molecular Weight 139.54
  • Synonym(s) 4-Chloro-2-pyrimidinecarbonitrile
  • SMILES N#CC1=NC=CC(Cl)=N1

Description

4-Chloropyrimidine-2-carbonitrile serves as a pivotal heterocyclic scaffold in medicinal chemistry, featuring a chlorine atom at C4 and a nitrile group at C2. This combination enables direct functionalization via nucleophilic substitution or metal-catalyzed coupling reactions. The electron-deficient pyrimidine ring facilitates efficient derivatization under mild conditions, making it ideal for constructing bioactive molecules and advanced intermediates in drug discovery pipelines.

Application

4-Chloropyrimidine-2-carbonitrile serves as a versatile building block in medicinal chemistry, enabling efficient construction of pyrimidine-based scaffolds. Its dual electrophilic sites—chlorine at C4 and nitrile at C2—facilitate sequential functionalization via nucleophilic substitution and condensation reactions. Bench-stable and readily purified by recrystallization, it supports scalable synthesis of targeted heterocycles and API intermediates with high functional group tolerance.

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   49.57
  • LogP   1.00168
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   0

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