Methetoin

Base Information

• Chemical Name: Methetoin
• CAS No.: 5696-06-0
• Molecular Formula: C₁₂H₁₄N₂O₂
• Molecular Weight: 218.255
• UNII: 8G09Z6AF2T
• DSSTox Substance ID: DTXSID60863597
• Nikkaji Number: J8.050K
• Wikidata: Q27270358
• NCI Thesaurus Code: C175131
• ChEMBL ID: CHEMBL94127
• Mol file: 5696-06-0.mol

Synonyms:METHETOIN;Metetoin;5696-06-0;5-Ethyl-1-methyl-5-phenylhydantoin;Metetoine [INN-French];NSC-524411;Metetoina [DCIT];Metetoine [French];Metetoinum [Latin];Methetoin [USAN];Metetoina [Spanish];5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione;Metetoinum;2,4-Imidazolidinedione, 5-ethyl-1-methyl-5-phenyl-;Metetoina;Metetoine;Metetoinum [INN-Latin];Metetoin [INN];Hydantoin, 5-ethyl-1-methyl-5-phenyl-;Methetoin [USAN:BAN];NSC 524411;BRN 0206293;UNII-8G09Z6AF2T;8G09Z6AF2T;N 3;N-3;525599-67-1;METHETOIN [MI];Methetoin (USAN/INN);METETOIN [WHO-DD];Oprea1_696762;SCHEMBL80506;CHEMBL94127;DTXSID60863597;N-methyl-5-ethyl-5-phenyl-hydantoin;LS-76187;XD163787;D04982;5-Ethyl-1-methyl-5-phenyl-2,4-imidazolidinedione #;Q27270358

Chemical Property of Methetoin

Chemical Property:

• Melting Point: 210°
• Refractive Index: 1.6660 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 8.66±0.10(Predicted)
• Flash Point: °C
• PSA: 49.41000
• Density: 1.154g/cm³
• LogP: 1.74020
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.105527694
• Heavy Atom Count: 16
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

Deltoin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=O)N1C)C2=CC=CC=C2
• Recent ClinicalTrials: Effects of Omega-3 Docosapentaenoic Acid on Lipids and Other Risk Factors for Cardiovascular Disease
• Uses: Anticonvulsant.

Technology Process of Methetoin

There total 5 articles about Methetoin 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:

C15H20N2O2 → 5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione (5696-06-0,525599-67-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C

1.2: 1 h / 20 °C

2.1: methanesulfonic acid / dichloromethane / 24 h / 60 °C / Sealed tube

With methanesulfonic acid; sodium hydride; In tetrahydrofuran; dichloromethane;

DOI:10.1021/acs.orglett.5b01803

Reference yield:

3-(tert-butyl)-5-ethyl-1-(4-methoxybenzyl)imidazolidine-2,4-dione → 5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione (5696-06-0,525599-67-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: palladium(II) trifluoroacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; zinc(II) fluoride / toluene / Inert atmosphere

1.2: 0.25 h / 20 °C / Inert atmosphere

1.3: 20 h / 110 °C / Inert atmosphere

2.1: ammonium cerium (IV) nitrate / water; acetonitrile / 1 h / 0 °C

3.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C

3.2: 1 h / 20 °C

4.1: methanesulfonic acid / dichloromethane / 24 h / 60 °C / Sealed tube

With ammonium cerium (IV) nitrate; methanesulfonic acid; zinc(II) fluoride; palladium(II) trifluoroacetate; sodium hydride; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In tetrahydrofuran; dichloromethane; water; toluene; acetonitrile;

DOI:10.1021/acs.orglett.5b01803

Reference yield:

3-(tert-butyl)-5-ethyl-1-(4-methoxybenzyl)-5-phenylimidazolidine-2,4-dione → 5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione (5696-06-0,525599-67-1)

Guidance literature:

Multi-step reaction with 3 steps

1.1: ammonium cerium (IV) nitrate / water; acetonitrile / 1 h / 0 °C

2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C

2.2: 1 h / 20 °C

3.1: methanesulfonic acid / dichloromethane / 24 h / 60 °C / Sealed tube

With ammonium cerium (IV) nitrate; methanesulfonic acid; sodium hydride; In tetrahydrofuran; dichloromethane; water; acetonitrile;

DOI:10.1021/acs.orglett.5b01803

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