901778

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

• Synonym(s): Aryl halide chemistry informer library compound X2
• Empirical Formula (Hill Notation): C₁₅H₁₄BrN₃O₃
• CAS Number: 78756-37-3
• Molecular Weight: 364.19
• MDL number: MFCD12911997
• UNSPSC Code: 12352101
• NACRES: NA.22

Properties

• form: powder or crystals
• mp: 190-193 °C
• SMILES string: BrC1=CC=C2C(C(N(C)CC3=C(C(OCC)=O)N=CN32)=O)=C1
• 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
• InChI key: NFMFVESVKLVYJR-UHFFFAOYSA-N

Description

Application

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.

Caution

Not Fully Tested.

Other Notes

1.Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

2.Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

3.Aryl amination using ligand-free Ni(II) salts and photoredox catalysis

Safety Information

• Storage Class Code: 13 - Non Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable