1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate

Name: 1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate
Brand: ChemScene
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CAS No. 573987-48-1
Cat. No. CS-0155280
Purity≥95%
MDL No.MFCD23726589

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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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1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate|CS-0155280

Structure of 573987-48-1

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General Information

CAS No. 573987-48-1
Cat. No. CS-0155280
Purity ≥95%
MDL No. MFCD23726589
Storage 4°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₁₁F₃N₂O₃S
Molecular Weight 260.23
Synonym(s) N-Cyanomethylpyrrolidinium trifluoromethanesulfonate
SMILES C1CCN(C1)CC#N.C(F)(F)(F)S(=O)(=O)O

Description

This pyrrolidinium salt features a cyanomethyl group that enhances electrophilic reactivity, while the trifluoromethanesulfonate counterion ensures high solubility and stability. It functions as a potent alkylating agent in synthetic transformations under mild conditions.

Application

1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate serves as a versatile electrophilic cyanomethylating agent, enabling efficient introduction of the nitrile group under mild conditions. Its stability and ease of handling facilitate reliable use in nucleophilic substitution reactions, particularly for constructing cyano-functionalized heterocycles and bioactive scaffolds. The triflate counterion enhances reactivity while maintaining compatibility with diverse functional groups, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.

Synthesis

Route1
- In-stock
  
  29134-29-0
- 1493-13-6
- ~85%
- In-stock
  
  573987-48-1
References
- TOUDAI TLO, LTD. Patent: WO2005/14609 A2, 2005 ; Location in patent: Page/Page column 16 ;

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-H332-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 81.4
LogP 0.99978
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Sulfonic Acid

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aliphatic heterocycle compounds Pyrrolidine compounds

Key Words

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1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate

CAS No. 573987-48-1

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