1-(2-Methoxyphenyl)-1,4-diazepane

Base Information

• Chemical Name: 1-(2-Methoxyphenyl)-1,4-diazepane
• CAS No.: 152943-97-0
• Molecular Formula: C12H18 N2 O
• Molecular Weight: 206.288
• DSSTox Substance ID: DTXSID90566029
• Wikidata: Q82451445
• Mol file: 152943-97-0.mol

Synonyms:1-(2-Methoxyphenyl)-1,4-diazepane;152943-97-0;1-(2-Methoxyphenyl)-[1,4]diazepane;SCHEMBL2702662;DTXSID90566029;AOVWBCZPFUFQJU-UHFFFAOYSA-N;CGA94397;MFCD09608137;AKOS010813956;1-(2-Methoxy-phenyl)-[1,4]diazepane;EN300-657357

Chemical Property of 1-(2-Methoxyphenyl)-1,4-diazepane

Chemical Property:

• Vapor Pressure: 7.47E-05mmHg at 25°C
• Refractive Index: 1.524
• Boiling Point: 342.6°Cat760mmHg
• Flash Point: 161°C
• PSA: 24.50000
• Density: 1.034g/cm³
• LogP: 1.88870
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.141913202
• Heavy Atom Count: 15
• Complexity: 187

Purity/Quality:

1-(2-METHOXYPHENYL)-[1,4]DIAZEPANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1N2CCCNCC2

Technology Process of 1-(2-Methoxyphenyl)-1,4-diazepane

There total 7 articles about 1-(2-Methoxyphenyl)-1,4-diazepane 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: 74.0%

tert-Butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate → 4-(2-methoxy-phenyl)-[1,4]diazepane-1-carboxylic acid tret-butyl ester (152943-97-0)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 23 ℃; for 1h;

Reference yield: 37.0%

→ Hexahydro-1-(2-methoxyphenyl)-1H-1,4-diazepine, hydrobromide salt + 4-(2-methoxy-phenyl)-[1,4]diazepane-1-carboxylic acid tret-butyl ester (152943-97-0)

Guidance literature:

Reference yield:

1,4-Diazacycloheptane (505-66-8) + 1,2-dimethoxybenzene (91-16-7) → 1-(2-Methoxy-phenyl)-4-methyl-[1,4]diazepane + 4-(2-methoxy-phenyl)-[1,4]diazepane-1-carboxylic acid tret-butyl ester (152943-97-0)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; Yield given; 1.) 0 deg C, 30 min; room temp., 1 h, 2.) reflux, overnight;

DOI:10.1021/jo00071a019

upstream raw materials:

1,4-Diazacycloheptane

1,2-dimethoxybenzene

tert-butyl 1,4-diazepine-1-carboxylate

2-bromoanisole

Downstream raw materials:

4-(4-(2-methoxyphenyl)-1,4-diazepan-1-yl)butan-1-amine

N-(4-(4-(2-methoxyphenyl)-1,4-diazepan-1-yl)butyl)-4-(thiophen-3-yl)benzamide

4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)-1,4-diazepan-1-yl)butyl)benzamide

N-(4-(4-(2-methoxyphenyl)-1,4-diazepan-1-yl)butyl)-4-(methylthio)benzamide

Refernces

• 1、 Li, Aixiao,Mishra, Yogesh,Malik, Maninder,Wang, Qi,Li, Shihong,Taylor, Michelle,Reichert, David E.,Luedtke, Robert R.,MacH, Robert H.. "Evaluation of N-phenyl homopiperazine analogs as potential dopamine D 3 receptor selective ligands". . p. 2988 - 2998. Retrieved 2013/07/05.
• 2、 -. "N-ARYL-(HOMOPIPERAZINYL)-CYCLOHEXYL AMINES". Example 1. . Retrieved 2008/06/13.