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901783

Sigma-Aldrich

Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

Synonym(e):

Aryl halide chemistry informer library compound X18

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About This Item

Empirische Formel (Hill-System):
C35H37ClN2O3S
CAS-Nummer:
136694-18-3
Molekulargewicht:
601.20
MDL-Nummer:
MFCD26743499
UNSPSC-Code:
12352101
NACRES:
NA.22

Form

powder

mp (Schmelzpunkt)

170-172 °C

Funktionelle Gruppe

chloro
ester
thioether

InChI

1S/C35H37ClN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3

InChIKey

VFRXMMIRFNYCEH-UHFFFAOYSA-N

Anwendung

This product is Informer compound X18 of the Aryl halide chemistry informer library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.. Inc., Kennilworth, 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.

Vorsicht

Not fully tested.

Sonstige Hinweise

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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Lagerklassenschlüssel

11 - Combustible Solids

WGK

WGK 3

Flammpunkt (°F)

Not applicable

Flammpunkt (°C)

Not applicable

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Die Dokumentenbibliothek aufrufen

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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