693780-98-2

Basic information

• Product Name: bis(3-carboxyphenyl)ethane
• Synonyms: bis(3-carboxyphenyl)ethane
• CAS NO: 693780-98-2
• Molecular Weight: 270.285
• Mol File: 693780-98-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: bis(3-carboxyphenyl)ethane(CAS DataBase Reference)
• NIST Chemistry Reference: bis(3-carboxyphenyl)ethane(693780-98-2)
• EPA Substance Registry System: bis(3-carboxyphenyl)ethane(693780-98-2)

Safety Data

• Hazardous Substances Data: 693780-98-2(Hazardous Substances Data)

Upstream product

• 5537-71-3 2-(3-carboxyphenyl)propanenitrile 

Downstream Products

• 693781-02-1 C₁₆H₁₆N₂O₂ 
• 693781-05-4 C₁₆H₁₂Cl₂O₂ 

Relevant articles and documents

Synthesis, biological activity and molecular modeling studies of novel COX-1 inhibitors

Synthesis of new potential COX-1 and/or COX-2 inhibitors, derivatives of 1,1-di-(3-carboxyphenyl)ethane, their biological activity, docking results on COX-1 enzyme and absorption, distribution, metabolism, excretion (ADME) properties are presented. In addition to known interactions between ketoprofen and ibuprofen, leading NSAID agents and COX-1 active site, the possibility of formation of additional interactions is explored. Interactions with Ala527, and with one of the water molecules situated within the active site are identified. Molecular mechanics and DFT calculations for studied compounds have revealed free rotation around two central bonds (C1-C3′ and C1-C3″), making them flexible, thus easier to enter and adjust to the active site. Further modifications of core structure have been undertaken to optimize biological activity and ADME properties. As a result, two of the compounds are indicated as novel COX-1 inhibitors.