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CS-W001157 4
Total: USD 88.00

Methyl 1,4-Benzodioxane-2-carboxylate

  • CAS No. 3663-79-4

  • Cat. No. CS-0150727
  • Purity≥97%
  • MDL No.MFCD00297092

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

Methyl 1,4-Benzodioxane-2-carboxylate|CS-0150727

Structure of 3663-79-4

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General Information

  • CAS No. 3663-79-4
  • Cat. No. CS-0150727
  • Purity ≥97%
  • MDL No. MFCD00297092
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₀O₄
  • Molecular Weight 194.18
  • Synonym(s) Methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
  • SMILES COC(=O)C1COC2=CC=CC=C2O1

Description

Methyl 1,4-benzodioxane-2-carboxylate features a rigid benzodioxane core with a carboxylate ester at the 2-position, offering enhanced solubility and stability. This scaffold integrates readily into synthetic routes for bioactive molecules, particularly in medicinal chemistry campaigns requiring oxygen-rich heterocyclic frameworks.

Application

Methyl 1,4-benzodioxane-2-carboxylate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted benzodioxane scaffolds. Its stable dioxane ring and ester functionality offer favorable reactivity for nucleophilic substitution, reduction, and coupling reactions. The molecule exhibits excellent bench stability and compatibility with standard purification methods, facilitating its use in medicinal chemistry and process development workflows.

Synthesis

  • Route1
    • In-stock
      Methyl 2,3-dibromopropanoate|CS-0187461
      1729-67-5
    • null|null
      120-80-9
    • ~72%
    • In-stock
      Methyl 1,4-Benzodioxane-2-carboxylate|CS-0150727
      3663-79-4

    References

    • Rouf, Abdul; Gupta, Pankaj; Aga, Mushtaq A.; Kumar, Brijesh; Chaubey, Asha; Parshad, Rajinder; Taneja, Subhash C. Tetrahedron Asymmetry, 2012 , vol. 23, # 22-23 p. 1615 - 1623
  • Route2
    • null|null
      67-56-1
    • 2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylic acid Doxazosin  Impurity|CS-0228951
      3663-80-7
    • ~96%
    • In-stock
      Methyl 1,4-Benzodioxane-2-carboxylate|CS-0150727
      3663-79-4

    References

    • Tomiyama; Wakabayashi; Yokota Journal of Medicinal Chemistry, 1989 , vol. 32, # 8 p. 1988 - 1996
  • Route3
    • 2-Cyano-1,4-benzodioxan|CS-0034639
      1008-92-0
    • ~%
    • In-stock
      Methyl 1,4-Benzodioxane-2-carboxylate|CS-0150727
      3663-79-4

    References

    • Journal of Medicinal Chemistry, , vol. 32, # 8 p. 1988 - 1996

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-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   44.76
  • LogP   0.9994
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   1

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