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901779

Sigma-Aldrich

4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile

Sinônimo(s):

Aryl halide chemistry informer library compound X11

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About This Item

Fórmula empírica (Notação de Hill):
C20H15BrN6O
Número CAS:
269055-15-4
Peso molecular:
435.28
Número MDL:
MFCD09837879
Código UNSPSC:
12352101
NACRES:
NA.22

Formulário

powder

pf

246-251 °C

grupo funcional

bromo
nitrile

cadeia de caracteres SMILES

Brc1c(nc(nc1Oc3c(cc(cc3C)C#N)C)Nc2ccc(cc2)C#N)N

InChI

1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

chave InChI

PYGWGZALEOIKDF-UHFFFAOYSA-N

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Aplicação

This product is informer compound X11 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.

Atenção

Not Fully Tested.

Outras notas

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

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Pictogramas

Environment
GHS09

Palavra indicadora

Warning

Frases de perigo

H410

Declarações de precaução

P273 - P391 - P501

Classificações de perigo

Aquatic Acute 1 - Aquatic Chronic 1

Código de classe de armazenamento

11 - Combustible Solids

Classe de risco de água (WGK)

WGK 3

Ponto de fulgor (°F)

Not applicable

Ponto de fulgor (°C)

Not applicable

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Certificados de análise (COA)

Lot/Batch Number
MKCH1945

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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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