Diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate

Base Information

• Chemical Name: Diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate
• CAS No.: 1098-38-0
• Molecular Formula: C₁₇H₂₀N₂O₄S
• Molecular Weight: 348.423
• NSC Number: 193439
• DSSTox Substance ID: DTXSID30307615
• Wikidata: Q82055079
• Mol file: 1098-38-0.mol

Synonyms:1098-38-0;NSC193439;diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate;DTXSID30307615;NSC-193439

Chemical Property of Diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate

Chemical Property:

• Vapor Pressure: 6.41E-10mmHg at 25°C
• Boiling Point: 494.5°Cat760mmHg
• Flash Point: 252.9°C
• Density: 1.22g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 348.11437830
• Heavy Atom Count: 24
• Complexity: 429

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(C(=N1)SC)CC2=CC=CC=C2)C(=O)OCC

Technology Process of Diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate

There total 2 articles about Diethyl 1-benzyl-2-methylsulfanylimidazole-4,5-dicarboxylate 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:

benzyl bromide (100-39-0) + diethyl 2-methylthio-4,5-imidazoledicarboxylate (117121-00-3) → diethyl 1-benzyl-2-(methylthio)imidazole-4,5-dicarboxylate (1098-38-0)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 3h; Ambient temperature;

DOI:10.1021/jm00121a023

Reference yield:

→ diethyl 1-benzyl-2-(methylthio)imidazole-4,5-dicarboxylate (1098-38-0)

Guidance literature:

2-Mercapto-1-benzyl--4,5-bis-ethoxycarbonyl-imidazol/wfr. Acn., MeI/wfr. K2CO3, Δ(3h);

Reference yield:

diethyl 1-benzyl-2-(methylthio)imidazole-4,5-dicarboxylate (1098-38-0) → (3-Benzyl-5-hydroxymethyl-2-methylsulfanyl-3H-imidazol-4-yl)-methanol (117121-03-6)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; dichloromethane; Yield given; a) 0 - 5 deg C, 3 h, b) room temperature, 1 h;

DOI:10.1021/jm00121a023

upstream raw materials:

benzyl bromide

diethyl 2-methylthio-4,5-imidazoledicarboxylate

Downstream raw materials:

(3-Benzyl-5-hydroxymethyl-2-methylsulfanyl-3H-imidazol-4-yl)-methanol

Methyl-carbamic acid 3-benzyl-5-methylcarbamoyloxymethyl-2-methylsulfanyl-3H-imidazol-4-ylmethyl ester

Isopropyl-carbamic acid 3-benzyl-5-isopropylcarbamoyloxymethyl-2-methylsulfanyl-3H-imidazol-4-ylmethyl ester