Pyrimidine-4,6-dicarbonitrile

Name: Pyrimidine-4,6-dicarbonitrile
Brand: ChemScene
Availability: InStock
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CAS No. 50844-89-8
Cat. No. CS-0045580
Purity≥98%
MDL No.MFCD11870748

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Pyrimidine-4,6-dicarbonitrile|CS-0045580

Structure of 50844-89-8

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General Information

CAS No. 50844-89-8
Cat. No. CS-0045580
Purity ≥98%
MDL No. MFCD11870748
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₆H₂N₄
Molecular Weight 130.11
Synonym(s) 4,6-Pyrimidinedicarbonitrile (9CI)
SMILES N#CC1=NC=NC(C#N)=C1

Description

Pyrimidine-4,6-dicarbonitrile features two nitrile groups positioned at the 4 and 6 ring carbons, creating a highly electron-deficient heterocyclic scaffold. This configuration enhances its utility in nucleophilic substitution reactions and as a building block for conjugated materials. The molecule exhibits robust stability under standard conditions and integrates readily into functionalized architectures.

Application

Pyrimidine-4,6-dicarbonitrile serves as a versatile building block in heterocyclic synthesis, enabling efficient access to substituted pyrimidines via nucleophilic addition and condensation reactions. Its dual nitrile groups provide high reactivity for functionalization under mild conditions, facilitating the construction of complex scaffolds relevant to pharmaceutical and agrochemical development. The compound exhibits excellent bench stability and is readily purified by recrystallization, making it well-suited for routine laboratory use in medicinal chemistry and process research.

Synthesis

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- In-stock
  
  6345-43-3
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  50844-89-8
References
- Fatila, Elisabeth M.; Clerac, Rodolphe; Rouzieres, Mathieu; Soldatov, Dmitriy V.; Jennings, Michael; Preuss, Kathryn E. Journal of the American Chemical Society, 2013 , vol. 135, # 36 p. 13298 - 13301

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 73.36
LogP 0.21996
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Material Science Covalent Organic Frameworks Other COFs Linkers

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Material Science Material Building Blocks Covalent Organic Frameworks (COFs) Linkers Linkers (Others)

Material Science Polymer/Macromolecule Reagents Covalent Organic Frameworks (COFs) Linkers Linkers (Others)

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Pyrimidine-4,6-dicarbonitrile

CAS No. 50844-89-8

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