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CS-W001157 4
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4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

  • CAS No. 179162-55-1

  • Cat. No. CS-0160970
  • Purity≥98%
  • MDL No.MFCD20267356

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

4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid|CS-0160970

Structure of 179162-55-1

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General Information

  • CAS No. 179162-55-1
  • Cat. No. CS-0160970
  • Purity ≥98%
  • MDL No. MFCD20267356
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₁H₂₁NO₄
  • Molecular Weight 351.40
  • Synonym(s) Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-
  • SMILES O=C(O)C1=CC=C(C2=NOC(C3=CC=C(OCCCCC)C=C3)=C2)C=C1

Description

This isoxazole-based benzoic acid features a pentyloxy-substituted phenyl group at the 5-position, enhancing solubility and lipophilicity. The conjugated system enables effective integration into bioactive scaffolds, while the carboxylic acid moiety facilitates derivatization. Designed for medicinal chemistry applications requiring balanced polarity and metabolic stability.

Application

4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid serves as a versatile building block for constructing bioactive heterocyclic scaffolds, enabling efficient coupling reactions via its carboxylic acid functionality. The pentyloxy-substituted phenyl and isoxazole moieties confer enhanced lipophilicity and metabolic stability, supporting its utility in medicinal chemistry campaigns targeting CNS and anti-inflammatory agents. Bench-stable and readily purified by recrystallization, it functions reliably in standard peptide coupling and Suzuki-Miyaura protocols.

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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   72.56
  • LogP   5.2758
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   8

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