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Merck
CN

901719

Benzyl (S)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

别名:

Aryl halide chemistry informer library compound X5

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关于此项目

经验公式（希尔记法）:
C21H19BrN2O3
化学文摘社编号:
199659-03-5
分子量:
427.29
MDL number:
MFCD22124901
UNSPSC Code:
12352101
NACRES:
NA.22

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InChI key

CWHKVBJSRGJFFN-IBGZPJMESA-N

InChI

1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m0/s1

SMILES string

Brc1cc2c([nH]cc2C(=O)[C@H]3N(CCC3)C(=O)OCc4ccccc4)cc1

form

powder or crystals

mp

191 °C

相关类别

Application

This product is Informer compound X5 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

Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

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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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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