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CS-W001157 4
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6-Bromobenzo[d]isoxazole-3-carboxylic acid

  • CAS No. 1123169-17-4

  • Cat. No. CS-0103843
  • Purity≥97%
  • MDL No.MFCD09027541

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

6-Bromobenzo[d]isoxazole-3-carboxylic acid|CS-0103843

Structure of 1123169-17-4

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General Information

  • CAS No. 1123169-17-4
  • Cat. No. CS-0103843
  • Purity ≥97%
  • MDL No. MFCD09027541
  • Storage -20°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄BrNO₃
  • Molecular Weight 242.03
  • Synonym(s) 6-Bromobenzisoxazole-3-carboxylic acid
  • SMILES O=C(C1=NOC2=C1C=CC(Br)=C2)O

Description

6-Bromobenzo[d]isoxazole-3-carboxylic acid integrates a bromine substituent and carboxylic acid group into a fused isoxazole scaffold, offering a versatile platform for cross-coupling reactions and bioconjugation. The electron-deficient heterocycle enhances reactivity in palladium-catalyzed transformations, while the carboxylic acid enables direct derivatization or salt formation. This bench-stable compound facilitates rapid access to functionalized pharmaceutical intermediates and materials precursors.

Application

6-Bromobenzo[d]isoxazole-3-carboxylic acid serves as a versatile building block for constructing bioactive heterocycles, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo substituent. The carboxylic acid group facilitates direct derivatization or salt formation, enhancing solubility and purification. Its bench-stable structure supports reliable use in medicinal chemistry workflows, particularly for synthesizing fused isoxazole scaffolds relevant to kinase inhibitors and CNS-targeted compounds.

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 : H315-H319-H335
Precautionary Statements : P233-P260-P261-P264-P271-P280-P302+P352-P304+P340-P340-P403-P405-P501

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Computational Chemistry Data

  • TPSA   63.33
  • LogP   2.2885
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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