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Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate

  • CAS No. 113438-59-8

  • Cat. No. CS-0131019
  • Molecule weight214.22
  • Purity≥98%
  • MDL No.MFCD09954797

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

Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate|CS-0131019

Structure of 113438-59-8

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General Information

  • CAS No. 113438-59-8
  • Cat. No. CS-0131019
  • Purity ≥98%
  • MDL No. MFCD09954797
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₀N₂O₂
  • Molecular Weight 214.22
  • Synonym(s) 3-(cyanomethyl)-1H-Indole-5-carboxylic acid methyl ester
  • SMILES O=C(C1=CC2=C(NC=C2CC#N)C=C1)OC

Description

Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate features a strategically positioned cyano group at the benzylic position, enhancing electrophilicity for downstream functionalization. The indole core provides a rigid, electron-rich scaffold ideal for bioactive molecule synthesis. This bench-stable derivative integrates seamlessly into pharmaceutical and agrochemical development workflows.

Application

Methyl 3-(cyanomethyl)-1H-indole-5-carboxylate serves as a versatile building block in medicinal chemistry, enabling efficient access to indole-based scaffolds. The cyanomethyl group facilitates subsequent transformations such as hydrolysis, nucleophilic addition, and cyclization, while the methyl ester allows for selective reduction or amidation. Its bench-stable nature and compatibility with standard coupling and functionalization protocols make it ideal for parallel synthesis and API intermediate development.

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-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501

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Computational Chemistry Data

  • TPSA   65.88
  • LogP   2.02058
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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