Isoxazole-5-carbaldehyde

Name: Isoxazole-5-carbaldehyde
Brand: ChemScene
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CAS No. 16401-14-2
Cat. No. CS-0342261
Molecule weight97.07
Purity≥98%
MDL No.None

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Structure of 16401-14-2

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General Information

CAS No. 16401-14-2
Cat. No. CS-0342261
Purity ≥98%
MDL No. None
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₃NO₂
Molecular Weight 97.07
Synonym(s) Isoxazole-5-carboxaldehyde
SMILES C1=C(C=O)ON=C1

Description

Isoxazole-5-carbaldehyde delivers a reactive aldehyde group flanked by a heteroaromatic isoxazole ring, enabling direct coupling in synthetic transformations. This bench-stable scaffold integrates readily into complex molecular architectures, serving as a key building block for pharmaceutical intermediates and functional materials.

Application

Isoxazole-5-carbaldehyde serves as a versatile heterocyclic building block for medicinal chemistry and materials science. The aldehyde functionality enables direct incorporation into Ugi, Mannich, and reductive amination workflows. Its stability under standard bench conditions and compatibility with diverse functional groups facilitate efficient synthesis of isoxazole-containing scaffolds relevant to API development and molecular probe design.

Synthesis

Route1
- In-stock
  
  98019-60-4
- ~44%
- In-stock
  
  16401-14-2
References
- F. HOFFMANN-LA ROCHE AG; CHEN, Shaoqing; DE VICENTE FIDALGO, Javier; HAMILTON, Matthew Michael; HERMANN, Johannes Cornelius; KENNEDY-SMITH, Joshua; LI, Hongju; LOVEY, Allen John; LUCAS, Matthew C.; LUK, Kin-Chun Thomas; LYNCH, Stephen M.; O'YANG, Counde; PADILLA, Fernando; SCHOENFELD, Ryan Craig; SIDDURI, Achyutharao; SOTH, Michael; WANG, Ce; WOVKULICH, Peter Michael; ZHANG, Xiaohu Patent: WO2013/30138 A1, 2013 ; Location in patent: Page/Page column 154 ;
Route2
- In-stock
  
  15055-81-9
- ~61%
- In-stock
  
  16401-14-2
References
- AVEXA LIMITED Patent: WO2007/124546 A1, 2007 ; Location in patent: Page/Page column 61 ;

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
Precautionary Statements : P264-P270-P330-P501

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Computational Chemistry Data

TPSA 43.1
LogP 0.4871
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Isoxazole compounds

Key Words

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Isoxazole-5-carbaldehyde

CAS No. 16401-14-2

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