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901747

Sigma-Aldrich

7-(3-Bromo-4-methoxybenzyl)-1-ethyl-8-(((1R,2R)-2-hydroxycyclopentyl)amino)-3-(2-hydroxyethyl)-3,7-dihydro-1H-purine-2,6-dione

Synonym(e):

Aryl halide chemistry informer library compound X12

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About This Item

Empirische Formel (Hill-System):
C22H28BrN5O5
CAS-Nummer:
569351-91-3
Molekulargewicht:
522.39
UNSPSC-Code:
12352101
NACRES:
NA.22

Form

powder or crystals

InChI

1S/C22H28BrN5O5/c1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)

InChIKey

RCJYGWGQCPDYSL-UHFFFAOYSA-N

Verwandte Kategorien

Anwendung

This product is Informer compound X12 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.., 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 analyze a reactions′s successes and shortcomings among different methods and various research teams. It may also be used to faciliate deeper method development for performance or utility.

Vorsicht

Not Fully Tested.

Sonstige Hinweise

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

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

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Lagerklassenschlüssel

11 - Combustible Solids

WGK

WGK 3

Flammpunkt (°F)

Not applicable

Flammpunkt (°C)

Not applicable

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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
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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