883909-78-2

Basic information

• Product Name: 6-chloromethyl-2-oxo-2H-chromene-3-carboxylic acid 4-tert-butoxycarbonylamino-phenyl ester
• CAS NO: 883909-78-2
• Molecular Weight: 429.857
• Mol File: 883909-78-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 6-chloromethyl-2-oxo-2H-chromene-3-carboxylic acid 4-tert-butoxycarbonylamino-phenyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 6-chloromethyl-2-oxo-2H-chromene-3-carboxylic acid 4-tert-butoxycarbonylamino-phenyl ester(883909-78-2)
• EPA Substance Registry System: 6-chloromethyl-2-oxo-2H-chromene-3-carboxylic acid 4-tert-butoxycarbonylamino-phenyl ester(883909-78-2)

Safety Data

• Hazardous Substances Data: 883909-78-2(Hazardous Substances Data)

Upstream product

• 24424-99-5 di-tert-butyl dicarbonate 
• 89-95-2 2-methyl-benzyl alcohol 
• 74901-08-9 5-hydroxymethylsalicylaldehyde 
• 176770-23-3 6-Chloromethyl-2-oxo-2H-chromene-3-carboxylic acid 
• 123-30-8 4-amino-phenol 
• 176770-20-0 6-hydroxymethyl-2-oxo-2H-1-benzopyran-3-carboxylic acid ethyl ester 
• 54840-15-2 4-N-tert-butoxycarbonylaminophenol 
• 176770-19-7 chloride of 6-chloromethyl-2-oxo-2H-1-benzopyran-3-carboxylic acid 

Relevant articles and documents

Investigation of mechanism-based thrombin inhibitors: Implications of a highly conserved water molecule for the binding of coumarins within the S pocket

The synthesis of novel coumarins bearing on the lateral side chain in the 3-position an amine or a guanidine group is described. In vitro evaluation highlighted 14d which possesses a meta aniline side chain as a very potent THR inhibitor. Surprisingly, the introduction of a guanidine moiety always led to a decrease in THR inhibiting properties. We, thus, used docking experiments to rationalize the SAR in the series. This study showed the crucial role of a conserved water molecule in the specificity pocket of THR during docking simulation in order to explain the inactivity of guanidine derivatives.