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901729

Sigma-Aldrich

Ethyl 4-(3-bromo-8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate

Sinonimo/i:

Aryl halide chemistry informer library compound X6

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104,00 €

About This Item

Formula empirica (notazione di Hill):
C22H22BrClN2O2
Numero CAS:
165740-12-5
Peso molecolare:
461.78
Numero MDL:
MFCD20260305
Codice UNSPSC:
12352101
NACRES:
NA.22

104,00 €

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Stato

powder

Punto di fusione

355 °C

Gruppo funzionale

bromo
chloro

Stringa SMILE

Brc1cnc2c(c1)CCc3c(ccc(c3)Cl)C2=C4CCN(CC4)C(=O)OCC

InChI

KEMBMHKAPVBZHC-UHFFFAOYSA-N

Categorie correlate

Applicazioni

This product is Informer compound X6 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 reactions′ successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Avvertenza

Not fully tested

Altre note

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

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Descrizione
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901723

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901725

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901735

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901783

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901752

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901781

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901779

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

901745

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901778

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901744

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Codice della classe di stoccaggio

11 - Combustible Solids

Classe di pericolosità dell'acqua (WGK)

WGK 3

Punto d’infiammabilità (°F)

Not applicable

Punto d’infiammabilità (°C)

Not applicable

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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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