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Merck
CN

901752

N-(tert-Butyl)-4′-((6-iodo-4-oxo-2-propylquinazolin-3(4H)-yl)methyl)-[1,1′-biphenyl]-2-sulfonamide

别名:

Aryl halide chemistry informer library compound X15

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关于此项目

经验公式（希尔记法）:
C28H30IN3O3S
化学文摘社编号:
145863-90-7
分子量:
615.53
MDL number:
MFCD31707685
UNSPSC Code:
12352111
NACRES:
NA.22

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InChI key

FJYBBPNOASJSBG-UHFFFAOYSA-N

InChI

1S/C28H30IN3O3S/c1-5-8-26-30-24-16-15-21(29)17-23(24)27(33)32(26)18-19-11-13-20(14-12-19)22-9-6-7-10-25(22)36(34,35)31-28(2,3)4/h6-17,30-31H,5,18H2,1-4H3

SMILES string

Ic1cc2c(cc1)NC(=CCC)N(C2=O)Cc3ccc(cc3)c4c(cccc4)[S](=O)(=O)NC(C)(C)C

form

powder

mp

239-243 °C

functional group

amine
iodo

相关类别

Application

This product is Informer compound X15 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.

Disclaimer

Not fully tested.

Other Notes

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

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Aryl amination using ligand-free Ni(II) salts and photoredox catalysis

存储类别

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

法规信息

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Alexander Buitrago Santanilla et al.
Science (New York, N.Y.), 347(6217), 49-53 (2015-01-03)
At the forefront of new synthetic endeavors, such as drug discovery or natural product synthesis, large quantities of material are rarely available and timelines are tight. A miniaturized automation platform enabling high-throughput experimentation for synthetic route scouting to identify conditions
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
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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