1-(3,5-Difluoro-4-methoxybenzyl)-2-mercaptoimidazole

Base Information

• Chemical Name: 1-(3,5-Difluoro-4-methoxybenzyl)-2-mercaptoimidazole
• CAS No.: 104197-16-2
• Molecular Formula: C11H10F2N2OS
• Molecular Weight: 256.276
• ChEMBL ID: CHEMBL303000
• DSSTox Substance ID: DTXSID701144791
• Nikkaji Number: J271.828F
• Mol file: 104197-16-2.mol

Synonyms:CHEMBL303000;1-(3,5-difluoro-4-methoxybenzyl)-2-mercaptoimidazole;SCHEMBL9622057;JGGJPPRXUFKTAU-UHFFFAOYSA-N;DTXSID701144791;BDBM50025790;104197-16-2;1-(3,5-Difluoro-4-methoxy-benzyl)-1,3-dihydro-imidazole-2-thione;1-(4'-methoxy-3',5'-difluorobenzyl)-1,3-dihydro-2H-imidazole-2-thione;1-[(3,5-Difluoro-4-methoxyphenyl)methyl]-1,3-dihydro-2H-imidazole-2-thione

Chemical Property of 1-(3,5-Difluoro-4-methoxybenzyl)-2-mercaptoimidazole

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 256.04819044
• Heavy Atom Count: 17
• Complexity: 315

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1F)CN2C=CNC2=S)F

Technology Process of 1-(3,5-Difluoro-4-methoxybenzyl)-2-mercaptoimidazole

There total 5 articles about 1-(3,5-Difluoro-4-methoxybenzyl)-2-mercaptoimidazole 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: 72.0%

3,5-Difluoro-4-methoxybenzaldehyde (654-11-5) + 2,2-dimethoxyethylamine (22483-09-6) → 1-(4'-methoxy-3',5'-difluorobenzyl)-1,3-dihydro-2H-imidazole-2-thione (104197-16-2)

Guidance literature:

With hydrogenchloride; Pd on carbon; In methanol; ethanol;

Reference yield:

N-(3,5-difluoro-4-methoxybenzyl)-aminoacetaldehyde dimethyl acetal (101471-18-5) → 1-(3,5-difluoro-4-methoxybenzyl)-2-mercaptoimidazole (104197-16-2)

Guidance literature:

With hydrogenchloride; In ethanol; water;

Reference yield:

[1-(3,5-Difluoro-4-methoxy-phenyl)-meth-(E)-ylidene]-(2,2-dimethoxy-ethyl)-amine (124068-57-1) → 1-(4'-methoxy-3',5'-difluorobenzyl)-1,3-dihydro-2H-imidazole-2-thione (104197-16-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium borohydride / ethanol / 24 h / Ambient temperature

2: 12 N HCl / ethanol; H₂O / 2 h / Heating

With hydrogenchloride; sodium tetrahydroborate; In ethanol; water;

DOI:10.1021/jm00386a008

upstream raw materials:

potassium thioacyanate

N-(3,5-difluoro-4-methoxybenzyl)-aminoacetaldehyde dimethyl acetal

3,5-Difluoro-4-methoxybenzaldehyde

[1-(3,5-Difluoro-4-methoxy-phenyl)-meth-(E)-ylidene]-(2,2-dimethoxy-ethyl)-amine

Downstream raw materials:

2-(Carboxymethylthio)-1-(3,5-difluoro-4-methoxybenzyl)imidazole