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CS-W001157 4
Total: USD 88.00

Benzo[d]isoxazol-3-ol

  • CAS No. 21725-69-9

  • Cat. No. CS-W013360
  • Purity≥98%
  • MDL No.MFCD00125030

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

Benzo[d]isoxazol-3-ol|CS-W013360

Structure of 21725-69-9

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General Information

  • CAS No. 21725-69-9
  • Cat. No. CS-W013360
  • Purity ≥98%
  • MDL No. MFCD00125030
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅NO₂
  • Molecular Weight 135.12
  • Synonym(s) 1,2-benzoxazol-3(2H)-one
  • SMILES OC1=NOC2=CC=CC=C12

Description

Benzo[d]isoxazol-3-ol delivers a rigid, electron-rich heterocyclic scaffold ideal for medicinal chemistry applications. This bench-stable compound features a phenolic hydroxyl group positioned ortho to the isoxazole ring, enabling direct functionalization or hydrogen bonding in target interactions. Its planar structure supports π-stacking in protein-ligand complexes.

Application

Benzo[d]isoxazol-3-ol serves as a versatile heterocyclic building block in medicinal chemistry, enabling efficient access to bioactive scaffolds through established functionalization pathways. Its inherent stability and compatibility with common reaction conditions facilitate downstream derivatization, including electrophilic substitution and coupling reactions. The phenolic hydroxyl group enhances solubility and provides a handle for further modification, making it a practical choice for synthetic routes targeting pharmaceutical intermediates.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   46.26
  • LogP   1.5334
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   0

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