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CS-W001157 4
Total: USD 88.00

3-Cyano-1H-indole-5-carboxylic acid

  • CAS No. 889942-87-4

  • Cat. No. CS-0051394
  • Purity≥97%
  • MDL No.None

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

3-Cyano-1H-indole-5-carboxylic acid|CS-0051394

Structure of 889942-87-4

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General Information

  • CAS No. 889942-87-4
  • Cat. No. CS-0051394
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₆N₂O₂
  • Molecular Weight 186.17
  • Synonym(s) 3-Cyanoindole-5-carboxylic acid
  • SMILES OC(=O)C1=CC2=C(NC=C2C#N)C=C1

Description

3-Cyano-1H-indole-5-carboxylic acid integrates a polar carboxylic acid group with an electron-deficient cyano moiety at the indole C3 and C5 positions, enabling direct conjugation in heterocyclic synthesis. This bifunctional scaffold offers enhanced solubility and stability under standard conditions, facilitating efficient coupling reactions in medicinal chemistry and materials science applications.

Application

3-Cyano-1H-indole-5-carboxylic acid serves as a versatile building block for indole-based heterocycles, enabling efficient access to medicinally relevant scaffolds. Its dual functionality—nitrile and carboxylic acid groups—facilitates diverse transformations including amidation, reduction, and cyclization reactions. The compound exhibits excellent bench stability and is readily purified by recrystallization, making it well-suited for high-throughput synthesis and process development in medicinal chemistry workflows.

Safety Information

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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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   76.88
  • LogP   1.73778
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   1

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