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About This Item
Empirical Formula (Hill Notation):
C15H14BrN3O3
CAS Number:
Molecular Weight:
364.19
MDL number:
UNSPSC Code:
12352101
NACRES:
NA.22
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
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
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
Storage Class Code
13 - Non Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
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