901729

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

• Synonym(s): Aryl halide chemistry informer library compound X6
• Empirical Formula (Hill Notation): C₂₂H₂₂BrClN₂O₂
• CAS Number: 165740-12-5
• Molecular Weight: 461.78
• MDL number: MFCD20260305
• UNSPSC Code: 12352101
• NACRES: NA.22

Properties

• form: powder
• mp: 355 °C
• functional group: bromo; chloro
• SMILES string: Brc1cnc2c(c1)CCc3c(ccc(c3)Cl)C2=C4CCN(CC4)C(=O)OCC
• InChI key: KEMBMHKAPVBZHC-UHFFFAOYSA-N

Description

Application

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.

Caution

Not fully tested

Other Notes

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

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable