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901724

Sigma-Aldrich

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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About This Item

Fórmula empírica (notación de Hill):
C18H16BrNO5S
Número de CAS:
189954-65-2
Peso molecular:
438.29
Número MDL:
MFCD31707683
Código UNSPSC:
12352101
NACRES:
NA.22

Formulario

powder or crystals

mp

189-194 °C

grupo funcional

bromo
ester
sulfone

cadena SMILES

[S](=O)(=O)(C)c1ccc(cc1)C2=C(C(=O)OC2(C)C)Oc3ncc(cc3)Br

InChI

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

Clave InChI

XCNHDBDVIVAJHX-UHFFFAOYSA-N

Categorías relacionadas

Aplicación

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.

Precaución

Not Fully Tested.

Otras notas

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.

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Código de clase de almacenamiento

11 - Combustible Solids

Clase de riesgo para el agua (WGK)

WGK 3

Punto de inflamabilidad (°F)

Not applicable

Punto de inflamabilidad (°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
Thomas J Greshock et al.
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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