Paullone

Base Information

• Chemical Name: Paullone
• CAS No.: 142273-18-5
• Molecular Formula: C₁₆H₁₂N₂O
• Molecular Weight: 248.284
• NSC Number: 641166
• DSSTox Substance ID: DTXSID30327277
• Nikkaji Number: J485.724K
• Wikidata: Q82088892
• Pharos Ligand ID: 8NH6ZM4Q4PSZ
• Metabolomics Workbench ID: 144638
• ChEMBL ID: CHEMBL430574
• Mol file: 142273-18-5.mol

Synonyms:paullone

Chemical Property of Paullone

Chemical Property:

• Vapor Pressure: 4.67E-13mmHg at 25°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 248.094963011
• Heavy Atom Count: 19
• Complexity: 370

Purity/Quality:

97% ^*data from raw suppliers

Paullone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24
• Uses: A potent inhibitor of cyclin-dependent kinases (CDKs). The CDKs are a family of protein kinases that are involved in the regulation of the cell cycle.

Technology Process of Paullone

There total 74 articles about Paullone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

methyl 2-[2-(2-nitrophenyl)-1H-indol-3-yl]acetate → paullone (142273-18-5)

Guidance literature:

With acetic acid; zinc; In methanol; at 60 ℃; Inert atmosphere;

DOI:10.1055/s-0036-1588749

Reference yield: 92.0%

Methyl 2-(2-iodo-1H-indol-3-yl)acetate (275361-65-4) + 2-anilineboronic acid pinacol ester (191171-55-8) → paullone (142273-18-5)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; caesium carbonate; copper(l) chloride; In N,N-dimethyl-formamide; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1039/c2ob06695e

Reference yield: 90.0%

tert-butyl 6-oxo-6,7-dihydroindolo[3,2-d][1]benzazepine-12(5H)-carboxylate (434934-76-6) → paullone (142273-18-5)

Guidance literature:

With water; potassium carbonate; In methanol; for 15h; Reflux;

DOI:10.1002/ejoc.201101508

upstream raw materials:

1H-[1]benzazepin-2,5(3H,4H)-dione

phenylhydrazine

5-benzyl-7,12-dihydro-indolo[3,2-d][1]benzazepin-6(5H)-one

N-(2-bromophenyl)-2-(1H-indol-3-yl)acetamide

Downstream raw materials:

5-(4-methylbenzyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one

5-(3,4-dichlorobenzyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one

Refernces

Access to 2-Arylindoles via Decarboxylative C?C Coupling in Aqueous Medium and to Heteroaryl Carboxylates under Base-Free Conditions using Diaryliodonium Salts

10.1002/asia.201601290

The study presents a novel method for synthesizing 2-arylindoles and heteroaryl carboxylates using decarboxylative C-C coupling in aqueous medium and base-free conditions, employing diaryliodonium salts as key reagents. The researchers utilized heteroaromatic carboxylic acids and diaryliodonium salts, which are easily accessible and serve as valuable building blocks for constructing drug-like molecules and pharmaceutical agents. The process involves Pd-catalyzed decarboxylative strategy in water without any base, oxidant, or ligand, and it has been successfully applied to synthesize Paullone, a cyclin-dependent kinase (CDK) inhibitor. This approach offers a regioselective and efficient method for the synthesis of therapeutic agents, reducing synthetic steps and enhancing the sustainability of the chemical processes involved.

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