3-Isoxazolecarboxylic acid, 5-(3-cyanophenyl)-, methyl ester

Name: 3-Isoxazolecarboxylic acid, 5-(3-cyanophenyl)-, methyl ester
Brand: ChemScene
Availability: InStock
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CAS No. 956360-06-8
Cat. No. CS-0040132
Molecule weight228.20
Purity≥95%
MDL No.MFCD22192336

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3-Isoxazolecarboxylic acid, 5-(3-cyanophenyl)-, methyl ester|CS-0040132

Structure of 956360-06-8

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General Information

CAS No. 956360-06-8
Cat. No. CS-0040132
Purity ≥95%
MDL No. MFCD22192336
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₈N₂O₃
Molecular Weight 228.20
Synonym(s) Methyl 5-(3-Cyanophenyl)isoxazole-3-carboxylate
SMILES O=C(C1=NOC(C2=CC=CC(C#N)=C2)=C1)OC

Description

Methyl 5-(3-cyanophenyl)-3-isoxazolecarboxylate features a conjugated isoxazole core paired with a para-cyano aryl group, delivering enhanced electron-withdrawing character. This bench-stable ester integrates readily into synthetic sequences requiring polar, heterocyclic building blocks with defined electronic profiles.

Application

Methyl 5-(3-cyanophenyl)-3-isoxazolecarboxylate serves as a versatile building block for heterocyclic synthesis, enabling efficient access to substituted isoxazole scaffolds via standard functional group manipulations. The ester functionality facilitates straightforward derivatization, while the nitrile group offers compatibility with nucleophilic additions and cyclization reactions. Its bench-stable nature and predictable reactivity support reliable incorporation into medicinal chemistry campaigns and process development workflows.

Synthesis

Route1
- 557-21-1
- 609848-44-4
- ~89%
- In-stock
  
  956360-06-8
References
- AstraZeneca AB; NPS PHARMACEUTICALS, INC. Patent: US2007/259860 A1, 2007 ; Location in patent: Page/Page column 17 ; US 20070259860 A1

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

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Computational Chemistry Data

TPSA 76.12
LogP 1.99988
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Isoxazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Isoxazolecarboxylic acid, 5-(3-cyanophenyl)-, methyl ester

CAS No. 956360-06-8

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