Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate Chemical Properties

Melting point:

192-193 °C

Boiling point:

567.3±50.0 °C(Predicted)

Density 

1.60±0.1 g/cm3(Predicted)

storage temp. 

Store at room temperature

pka

0.71±0.20(Predicted)

form 

powder or crystals

Appearance

White to off-white Solid

InChI

InChI=1S/C15H14BrN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

InChIKey

NFMFVESVKLVYJR-UHFFFAOYSA-N

SMILES

N12C=NC(C(OCC)=O)=C1CN(C)C(=O)C1=CC(Br)=CC=C12

Safety Information

WGK Germany 

WGK 3

Storage Class

13 - Non Combustible Solids

Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate Usage And Synthesis

Uses

This product is Informer compound X2 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyze a reactions′s successes and shortcomings among different methods and various research teams. It may also be used to faciliate deeper method development for performance or utlity.