901724
3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
Sinónimos:
Aryl Halide Chemistry Informer Library Compound X3
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Acerca de este artículo
Fórmula empírica (notación de Hill):
C18H16BrNO5S
Número CAS:
Peso molecular:
438.29
MDL number:
UNSPSC Code:
12352101
NACRES:
NA.22
Form:
powder or crystals
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Permítanos ayudarleInChI
1S/C18H16BrNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
InChI key
XCNHDBDVIVAJHX-UHFFFAOYSA-N
SMILES string
[S](=O)(=O)(C)c1ccc(cc1)C2=C(C(=O)OC2(C)C)Oc3ncc(cc3)Br
form
powder or crystals
mp
189-194 °C
functional group
bromo, ester, sulfone
Categorías relacionadas
Application
This product is Informer compound X3 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 analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.
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.
Disclaimer
Not Fully Tested.
Clase de almacenamiento
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
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Emily B Corcoran et al.
Science (New York, N.Y.), 353(6296), 279-283 (2016-06-25)
Over the past two decades, there have been major developments in transition metal-catalyzed aminations of aryl halides to form anilines, a common structure found in drug agents, natural product isolates, and fine chemicals. Many of these approaches have enabled highly
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Angewandte Chemie (International ed. in English), 55(44), 13714-13718 (2016-10-22)
The reactivity of a representative set of 17 organozinc pivalates with 18 polyfunctional druglike electrophiles (informers) in Negishi cross-coupling reactions was evaluated by high-throughput experimentation protocols. The high-fidelity scaleup of successful reactions in parallel enabled the isolation of sufficient material
Peter S Kutchukian et al.
Chemical science, 7(4), 2604-2613 (2016-04-21)
Major new advances in synthetic chemistry methods are typically reported using simple, non-standardized reaction substrates, and reaction failures are rarely documented. This makes the evaluation and choice of a synthetic method difficult. We report a standardized complex molecule diagnostic approach
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