112611-41-3

Basic information

• Product Name: 1-Azabicyclo[2.2.2]octan-3-ol, 2-(phenylmethylene)-
• CAS NO: 112611-41-3
• Molecular Formula: C14H17NO
• Molecular Weight: 215.295
• Mol File: 112611-41-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 1-Azabicyclo[2.2.2]octan-3-ol, 2-(phenylmethylene)-(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Azabicyclo[2.2.2]octan-3-ol, 2-(phenylmethylene)-(112611-41-3)
• EPA Substance Registry System: 1-Azabicyclo[2.2.2]octan-3-ol, 2-(phenylmethylene)-(112611-41-3)

Safety Data

• Hazardous Substances Data: 112611-41-3(Hazardous Substances Data)

Upstream product

• 52455-72-8 2-benzylidenequinuclidin-3-one 
• 24123-89-5 (Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one 

Relevant articles and documents

Identification of a series of 3-(benzyloxy)-1-azabicyclo[2.2.2]octane human NK1 antagonists

The synthesis and in vitro and in vivo evaluation of a series of 3- (benzyloxy)-1-azabicyclo-[2.2.2]octane NK1 antagonists are described. While a number of 3,5-disubstituted benzyl ethers afford high affinity, the 3,5- bis(trifluoromethyl)benzyl was found to combine high in vitro affinity with good oral activity. Detailed structure-activity relationship studies in conjunction with data from molecular modeling and mutagenesis work have allowed the construction of a model of the pharmacophore. Specific interactions that have been identified include an interaction between His- 197 and one of the rings of the benzhydryl, a lipophilic pocket containing His-265 that the benzyl ether occupies, and a possible hydrogen bond between Gln-165 and the oxygen of the benzyl ether.