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78756-37-3

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78756-37-3 Structure

78756-37-3 Structure
IdentificationBack Directory
[Name]

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

78756-37-3
[Synonyms]

Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-bromo-5,6-dihydro-5-methyl-6-oxo-, ethyl ester
[Molecular Formula]

C15H14BrN3O3
[MDL Number]

MFCD12911997
[MOL File]

78756-37-3.mol
[Molecular Weight]

364.19
Chemical PropertiesBack Directory
[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
[form ]

powder or crystals
[pka]

0.71±0.20(Predicted)
[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 DataBack Directory
[WGK Germany ]

WGK 3
[Storage Class]

13 - Non Combustible Solids
Hazard InformationBack Directory
[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.
Spectrum DetailBack Directory
[Spectrum Detail]

Ethyl 8-bromo-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate(78756-37-3)1HNMR
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