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CS-W001157 4
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3-Cyanoisonicotinic acid

  • CAS No. 1060802-59-6

  • Cat. No. CS-0099997
  • Molecule weight148.12
  • Purity≥95%
  • MDL No.MFCD13189083

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

3-Cyanoisonicotinic acid|CS-0099997

Structure of 1060802-59-6

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General Information

  • CAS No. 1060802-59-6
  • Cat. No. CS-0099997
  • Purity ≥95%
  • MDL No. MFCD13189083
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₄N₂O₂
  • Molecular Weight 148.12
  • Synonym(s) 3-cyanopyridine-4-carboxylic acid
  • SMILES O=C(C1=C(C#N)C=NC=C1)O

Description

3-Cyanoisonicotinic acid is a bench-stable, electron-deficient heterocyclic carboxylic acid featuring a para-cyano group on the pyridine ring. This configuration enhances its utility in transition metal catalysis and as a building block for bioactive molecules, offering predictable reactivity in coupling and cyclization processes under standard conditions.

Application

3-Cyanoisonicotinic acid serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling access to heterocyclic scaffolds via cyclization reactions. Its dual functionality—cyano and carboxylic acid groups—facilitates diverse transformations including amidation, esterification, and metal-catalyzed coupling processes. The compound exhibits good bench stability and is readily purified by recrystallization, making it well-suited for routine synthesis workflows and scale-up applications.

Synthesis

  • Route1

    References

    • ASTRAZENECA AB Patent: US2010/130477 A1, 2010 ; Location in patent: Page/Page column 58-59 ; US 20100130477 A1

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-H311-H331
Precautionary Statements : P264-P270-P330-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   73.98
  • LogP   0.65148
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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