Wentloog, United Kingdom
Wentloog, United Kingdom

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Morel B.,University of Antwerp | Franck P.,University of Antwerp | Bidange J.,University of Antwerp | Sergeyev S.,University of Antwerp | And 3 more authors.
ChemSusChem | Year: 2017

A new and concise route towards xanthines through a double-amidination reaction is described; consecutive intermolecular C−Cl and intramolecular oxidative C−H amidination. N-uracil amidines are obtained through SNAE on a 6-chlorouracil with amidines. Direct Cu-catalyzed oxidative C−H amidination on these N-uracil amidines yields polysubstituted xanthines. Sustainable oxidants, tBu2O2 or O2, can be used in this oxidase-type reaction. The protocol allows for the introduction of N1, N3, N7, and C8 substituents during the xanthine-scaffold construction, thus avoiding post-functionalization steps. Both 6-chlorouracils and amidines are readily available commercially or through synthesis. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim


Jover J.,University of Bristol | Jover J.,Institute of Chemical Research of Catalonia | Fey N.,University of Bristol | Harvey J.N.,University of Bristol | And 8 more authors.
Organometallics | Year: 2012

We have expanded the ligand knowledge base for bidentate P,P- and P,N-donor ligands (LKB-PP, Organometallics 2008, 27, 1372-1383) by 208 ligands and introduced an additional steric descriptor (nHe 8). This expanded knowledge base now captures information on 334 bidentate ligands and has been processed with principal component analysis (PCA) of the descriptors to produce a detailed map of bidentate ligand space, which better captures ligand variation and has been used for the analysis of ligand properties. © 2012 American Chemical Society.


Moseley J.D.,CatScI Ltd | Murray P.M.,CatScI Ltd
Journal of Chemical Technology and Biotechnology | Year: 2014

Transition metal-catalysed reactions are often strongly dependent on ligand and selection, among other factors, which makes discovering the ideal metal/ligand/solvent combination demanding. Furthermore, the effect of ligand and solvent choice is often subtle and unpredictable. This perspective describes how two statistical techniques, design of experiments (DoE) and principal component analysis (PCA), can be combined to guide the decision-making process. The general approach to using these techniques is described, and illustrated with a brief worked example on challenging 'borrowing hydrogen' chemistry. The unique combination of DoE and PCA is a useful decision-making tool to support the selection of ligands and solvents for challenging catalytic reactions. © 2014 Society of Chemical Industry.


Murray P.M.,CatScI Ltd. | Tyler S.N.G.,CatScI Ltd. | Moseley J.D.,CatScI Ltd.
Organic Process Research and Development | Year: 2013

We present here an informed estimate of the millions of parameter settings that might be required to optimise one typical transition-metal-catalysed reaction. We describe briefly how both Design of Experiments (DoE) and Principal Component Analysis (PCA) techniques may be combined to reduce the number of potential reaction settings to a practical number of experiments without losing critical information. A key feature of this approach is the ability to relate discrete or discontinuous parameters to one another. The methodology is presented so that any reaction may be assessed in a similar way. We believe this represents for the first time an informed estimate of the number of potential permutations that are possible for these types of reactions in particular, and therefore the enormity of the task in optimising them. The powerful combination of DoE and PCA applied systematically and in an experimentally directed approach is beneficial for optimising reactions, particularly challenging transition-metal-catalysed reactions. However, this approach is beneficial to all reactions, especially when dealing with discrete parameters, such as solvents for example. © 2012 American Chemical Society.


Tyler S.N.G.,CatScI Ltd | Webster R.L.,University of Bath
Chemical Communications | Year: 2014

A new amide monomer for step growth polymerisation is reported: the chemistry exploits a bulky malonamide for the synthesis of polyesters and polyamides. No additives are needed and the only by-product, an amine, can be recycled. This journal is © the Partner Organisations 2014.


Grant
Agency: GTR | Branch: Innovate UK | Program: | Phase: Feasibility Study | Award Amount: 24.00K | Year: 2013

Two areas of great unmet medical need are oncology and anti-infectives. The dawn of the area of personalised medicine for treating cancer and the increasing rise of resistance in many infective diease types means we urgently need many new drugs active in these areas. This project seeks to exploite the discovery of a novel catalytic reaction shown by a common class of enzymes. This transformation could lead to novel structures active against tumors and drug resistant microbes. It will also open up a new pathwaya to study active pro-drugs in the pre-and clinical settings, and could ultimately provide a green and sustainable manufacturing route to new pharmaceutical entities.


Grant
Agency: GTR | Branch: Innovate UK | Program: | Phase: Feasibility Study | Award Amount: 174.73K | Year: 2015

A consortium comprising Shasun, Prozomix and CatScI has been established as part of the Innovate UK’s IB Catalyst. The key goal of the project is to develop a novel IB route to a nutraceutical that is currently manufactured through traditional chemical manufacturing techniques or isolated from scarce natural resources. The new technology has the potential to significantly reduce manufacturing costs whilst concomitantly allowing an increased output of the nutraceutical with a more robust supply chain. Additionally, this will have the added benefits of generating a more sustainable process as it will be more energy efficient and less reliant on hydrocarbon and precious metal based technologies. A successful project will allow the consortium to compete with manufacture in low-cost economies and help ensure that production of this critical nutraceutical continues in the United Kingdom.


Grant
Agency: GTR | Branch: Innovate UK | Program: | Phase: Feasibility Study | Award Amount: 150.39K | Year: 2015

A consortium comprising of Prozomix, CatScI Ltd and Charnwood Technical Consulting has been established as part of the Innovate UK’s IB Catalyst. The key goal of the project is to develop a technology platform for an IB route to active pharmaceutical ingredients to replace current processes manufactured through traditional chemical manufacturing techniques. The new technology has the potential to significantly reduce manufacturing costs whilst concomitantly allowing an increased output of the active pharmaceutical ingredient with a more robust supply chain. Additionally, this will have the added benefits of generating a more sustainable process as it will be more energy efficient and less reliant on hydrocarbon and precious metal based technologies.


Moseley J.D.,CatScI Ltd. | Murray P.M.,CatScI Ltd. | Turp E.R.,CatScI Ltd. | Tyler S.N.G.,CatScI Ltd. | Burn R.T.,CatScI Ltd.
Tetrahedron | Year: 2012

A mild but robust procedure has been developed as a first pass generic protocol for the Suzuki-Miyaura reaction. The protocol employs an air stable palladium pre-catalyst at low loading (<1 mol %) in aqueous solvent mixtures at moderate temperature using potassium carbonate as base. Under these mild conditions, most aryl bromides will react with sterically and electronically demanding aryl boronic acids to give complete conversion to the product biphenyls in less than 1 h. Aryl chlorides are also fully converted in most cases either under identical conditions in 8-24 h, or in 2 h at elevated temperature. A further advantage of these mild conditions of moderate temperature, weak base and benign solvent is that sensitive functional groups and structural motifs are well tolerated. In addition, the lipophilic biphenyl products are readily isolated after a simple work-up procedure. These generic conditions are ideal for proof of transformation, and as the starting point for development and optimization of a specific process. The discovery and fine-tuning of this generic protocol will be presented, supported extensively by examples to illustrate its scope and utility. © 2012 Elsevier Ltd. All rights reserved.


PubMed | CatSci Ltd. and University of Antwerp
Type: | Journal: ChemSusChem | Year: 2016

A new and concise route towards xanthines through a double-amidination reaction is described; consecutive intermolecular C-Cl and intramolecular oxidative C-H amidination. N-uracil amidines are obtained through S

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