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Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate

  • CAS No. 57031-66-0

  • Cat. No. CS-W019187
  • Purity≥98%
  • MDL No.MFCD13191558

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

Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate|CS-W019187

Structure of 57031-66-0

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General Information

  • CAS No. 57031-66-0
  • Cat. No. CS-W019187
  • Purity ≥98%
  • MDL No. MFCD13191558
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₅H₇N₃O₂
  • Molecular Weight 141.13
  • Synonym(s) 1H-1,2,4-Triazole-3-carboxylicacid,1-methyl-,methylester(9CI)
  • SMILES COC(=O)C1=N[N](C=N1)C

Description

Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate features a triazole core with enhanced solubility and stability under standard conditions. This bench-stable reagent integrates readily into synthetic sequences requiring nitrogen-rich heterocycles, offering predictable reactivity in coupling and functionalization processes.

Application

Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. Its triazole core exhibits excellent stability and compatibility with diverse functional groups, enabling efficient derivatization via nucleophilic substitution or metal-catalyzed coupling reactions. The ester functionality facilitates further transformations, including hydrolysis to the carboxylic acid or reduction to the aldehyde. This compound functions effectively in constructing bioactive scaffolds and is well-suited for parallel synthesis campaigns requiring reliable bench stability and straightforward purification.

Synthesis

  • Route1
    • In-stock
      Methyl 1H-1,2,4-triazole-5-carboxylate|CS-W007685
      4928-88-5
    • null|null
      74-88-4
    • ~%
    • In-stock
      Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate|CS-W019187
      57031-66-0

    References

    • WO2009/147188 A1, ; Page/Page column 101-102 ; WO 2009/147188 A1

Safety Information

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GHS Pictogram : N/A
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Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

  • TPSA   57.01
  • LogP   -0.3983
  • H_Acceptors   5
  • H_Donors   0
  • Rotatable_Bonds   1

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