1-Chloroisoquinoline-4-carbonitrile

Name: 1-Chloroisoquinoline-4-carbonitrile
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CAS No. 53491-80-8
Cat. No. CS-0019217
Molecule weight188.61
Purity≥96%
MDL No.MFCD13193485

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1-Chloroisoquinoline-4-carbonitrile|CS-0019217

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General Information

CAS No. 53491-80-8
Cat. No. CS-0019217
Purity ≥96%
MDL No. MFCD13193485
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₅ClN₂
Molecular Weight 188.61
Synonym(s) 1-chloro-4-cyanoisoquinoline
SMILES N#CC1=CN=C(Cl)C2=C1C=CC=C2

Description

1-Chloroisoquinoline-4-carbonitrile features a chlorine substituent at the 1-position and a nitrile group at the 4-position of the isoquinoline core. This combination imparts high electrophilicity at the 1-position, enabling selective nucleophilic substitution under mild conditions. The molecule exhibits excellent stability in air and moisture, facilitating handling during synthetic transformations. Its dual functionalization supports direct coupling strategies in medicinal chemistry and materials synthesis.

Application

1-Chloroisoquinoline-4-carbonitrile serves as a versatile building block in medicinal chemistry, enabling direct functionalization at the C4 position via nucleophilic substitution. The chloro group exhibits high reactivity toward amines, thiols, and other nucleophiles under mild conditions, while the nitrile moiety provides a handle for downstream transformations such as hydrolysis or reduction. Its bench-stable nature and compatibility with common reaction protocols make it well-suited for modular synthesis of isoquinoline-based scaffolds in drug discovery and process development.

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 36.68
LogP 2.75988
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic heterocycle compounds Isoquinoline compounds

Key Words

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1-Chloroisoquinoline-4-carbonitrile

CAS No. 53491-80-8

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