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CS-W001157 4
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Isochroman-1-carboxylic acid

  • CAS No. 13328-85-3

  • Cat. No. CS-0075082
  • Purity≥97%
  • MDL No.None

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

Isochroman-1-carboxylic acid|CS-0075082

Structure of 13328-85-3

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General Information

  • CAS No. 13328-85-3
  • Cat. No. CS-0075082
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₀O₃
  • Molecular Weight 178.18
  • Synonym(s) 1-Isochromancarbonsaeure
  • SMILES O=C(O)C(OCC1)C2=C1C=CC=C2

Description

Isochroman-1-carboxylic acid features a rigid fused-ring architecture combining chroman and carboxylic acid functionalities, enabling precise spatial control in molecular design. This scaffold integrates readily into bioactive compound libraries due to its planar geometry and hydrogen-bonding capacity, offering enhanced metabolic stability and predictable conformational behavior in drug discovery applications.

Application

Isochroman-1-carboxylic acid serves as a versatile scaffold for the synthesis of bioactive heterocycles and natural product analogs. Its fused benzopyran core provides structural rigidity and enhanced metabolic stability, while the carboxylic acid functionality enables straightforward derivatization via amide coupling, esterification, or salt formation. The compound exhibits good bench stability and facilitates purification by recrystallization or chromatography, making it well-suited for use in medicinal chemistry campaigns and process development.

Safety Information

Download SDS
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 : P261-P264-P271-P280-P302+P352-P304+P340-P362-P501

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   1.385
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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