495417-29-3

Basic information

• Product Name: 4-Isoxazolecarboxylic acid, 3-(5-chloro-2-methoxyphenyl)-5-methyl-, ethyl ester
• CAS NO: 495417-29-3
• Molecular Formula: C14H14ClNO4
• Molecular Weight: 295.722
• Mol File: 495417-29-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 4-Isoxazolecarboxylic acid, 3-(5-chloro-2-methoxyphenyl)-5-methyl-, ethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 4-Isoxazolecarboxylic acid, 3-(5-chloro-2-methoxyphenyl)-5-methyl-, ethyl ester(495417-29-3)
• EPA Substance Registry System: 4-Isoxazolecarboxylic acid, 3-(5-chloro-2-methoxyphenyl)-5-methyl-, ethyl ester(495417-29-3)

Safety Data

• Hazardous Substances Data: 495417-29-3(Hazardous Substances Data)

Upstream product

• 54716-02-8 ethyl (E)-3-(1-pyrrolidino)-2-butenoate 
• 29568-34-1 5-chloro-2-methoxybenzohydroximinoyl chloride 

Downstream Products

• 495417-34-0 3-(5-chloro-2-methoxyphenyl)-5-methylisoxazole-4-carbonol 

Relevant articles and documents

Unique structure-activity relationship for 4-isoxazolyl-1,4-dihydropyridines

A series of 4-isoxazolyl-1,4-dihydropyridines (IDs) were prepared and characterized, and their interaction with the calcium channel was studied by patch clamp analysis. The structureactivity relationship (SAR) that emerges is distinct from the 4-aryldihydropyridines (DHPs), and affinity increases dramatically at higher holding potentials. Thus, among the 3′-arylisoxazolyl analogues p-Br > p-Cl ? p-F, and p-Cl > m-Cl > o-Cl ? o-MeO. Four of the analogues were examined by single-crystal X-ray diffractometry, and all were found to adopt an O-exo conformation in the solid state. The calculated barrier to rotation, however, suggests that rotation about the juncture between the heterocyclic rings is plausible under physiological conditions. A variable-temperature NMR study confirmed the computation. With Striessnig's computational sequence homologation procedure, a working hypothesis was derived from the data that explains the unique SAR for IDs.