Key Documents

901724

3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one

Name: 3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5<I>H</I>)-one
Brand: ALDRICH

Synonym(s):

Aryl Halide Chemistry Informer Library Compound X3

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About This Item

Empirical Formula (Hill Notation):

C₁₈H₁₆BrNO₅S

CAS Number:

189954-65-2

Molecular Weight:

438.29

MDL number:

MFCD31707683

UNSPSC Code:

12352101

NACRES:

NA.22

Form:

powder or crystals

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Properties

form

powder or crystals

mp

189-194 °C

functional group

bromo, ester, sulfone

SMILES string

[S](=O)(=O)(C)c1ccc(cc1)C2=C(C(=O)OC2(C)C)Oc3ncc(cc3)Br

InChI

1S/C18H16BrNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3

InChI key

XCNHDBDVIVAJHX-UHFFFAOYSA-N

Description

Application

This product is Informer compound X3 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

3.Aryl amination using ligand-free Ni(II) salts and photoredox catalysis.

Disclaimer

Not Fully Tested.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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