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安全信息

901779

Sigma-Aldrich

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

别名:

Aryl halide chemistry informer library compound X11

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About This Item

经验公式（希尔记法）:
C20H15BrN6O
CAS号:
269055-15-4
分子量:
435.28
MDL编号:
MFCD09837879
UNSPSC代码:
12352101
NACRES:
NA.22

表单

powder

mp

246-251 °C

官能团

bromo
nitrile

SMILES字符串

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)

InChI key

PYGWGZALEOIKDF-UHFFFAOYSA-N

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相关类别

应用

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.

注意

Not Fully Tested.

其他说明

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

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象形图

Environment
GHS09

警示用语：

Warning

危险声明

H410

预防措施声明

P273 - P391 - P501

危险分类

Aquatic Acute 1 - Aquatic Chronic 1

储存分类代码

11 - Combustible Solids

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

法规信息

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分析证书(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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