1-(2,3-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine

Base Information

• Chemical Name: 1-(2,3-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine
• CAS No.: 5955-89-5
• Molecular Formula: C14H22N2O4S
• Molecular Weight: 221.323
• DSSTox Substance ID: DTXSID20974956
• Wikidata: Q82959437

Synonyms:1-(2,3-dimethoxybenzyl)-4-(methylsulfonyl)piperazine;5955-89-5;1-[(2,3-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazine;CBMicro_009499;Oprea1_038187;Oprea1_242222;DTXSID20974956;SMSF0010633;STK128645;AKOS000552947;CB12288;BIM-0009357.P001;AT-057/43313903;1-[(2,3-Dimethoxyphenyl)methyl]-4-(methanesulfonyl)piperazine

Chemical Property of 1-(2,3-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine

Chemical Property:

• Vapor Pressure: 1.89E-07mmHg at 25°C
• Boiling Point: 425.6°Cat760mmHg
• Flash Point: 211.2°C
• Density: 1.27g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 314.13002836
• Heavy Atom Count: 21
• Complexity: 415

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=CC(=C1OC)CN2CCN(CC2)S(=O)(=O)C

Technology Process of 1-(2,3-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine

There total 6 articles about 1-(2,3-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine 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: 73.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + n-butyl isocyanide (111-36-4) → N-butyl-2-oxo-2-phenylethanethioamide (5955-89-5)

Guidance literature:

n-butyl isocyanide; In tetrahydrofuran; hexane; at -23 - 25 ℃;

With n-butyllithium; In tetrahydrofuran; diethyl ether; hexane; at -105 ℃; for 0.5h;

benzoic acid methyl ester; In tetrahydrofuran; diethyl ether; hexane; at -105 - 25 ℃; Further stages.;

DOI:10.1021/ja065078f

Reference yield: 61.0%

N-butylamine (109-73-9,85404-21-3) + acetophenone (98-86-2) → N-butyl-2-oxo-2-phenylethanethioamide (5955-89-5)

Guidance literature:

With iron(II) chloride tetrahydrate; oxygen; sulfur; In neat (no solvent); at 80 ℃; for 16h; under 760.051 Torr;

DOI:10.1039/c7gc02558k

Reference yield:

α-bromoacetophenone (70-11-1) → N-butyl-2-oxo-2-phenylethanethioamide (5955-89-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium azide / ethanol; water / 1 h

2: sulfur; potassium carbonate / tetrahydrofuran / 20 °C

With sulfur; sodium azide; potassium carbonate; In tetrahydrofuran; ethanol; water;

DOI:10.1021/acs.joc.9b01777

upstream raw materials:

2,2-dichloroacetophenone

N-butylamine

benzoic acid methyl ester

n-butyl isocyanide

Downstream raw materials:

N²-Butyl-N⁵,3-diphenyl-2,5-thiophendiimin

[5-[(E)-Butylimino]-4-phenyl-5H-thiophen-(2E)-ylidene]-phenyl-amine

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