Key Documents

901733

(R)-2-(5-Bromo-4-(4-chlorobenzyl)-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid

Name: (<I>R</I>)-2-(5-Bromo-4-(4-chlorobenzyl)-7-fluoro-1,2,3,4-tetrahydrocyclopenta[<I>b</I>]indol-3-yl)acetic acid
Brand: ALDRICH

Synonym(s):

Aryl Halide Chemistry Informer Library Compound X7

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About This Item

Empirical Formula (Hill Notation):

C₂₀H₁₆BrClFNO₂

CAS Number:

393509-05-2

Molecular Weight:

436.70

MDL number:

MFCD31707684

NACRES:

NA.22

UNSPSC Code:

12352101

Form:

powder

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Properties

form

powder

mp

106-112 °C

Description

Application

This product is Informer compound X7 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.

Other Notes

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

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

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

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Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods.

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

Global Trade Item Number

SKU	GTIN
901733-100MG	04061835496426