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

Base Information

• Chemical Name: 1-(4-Methoxyphenyl)-1,4-diazepane
• CAS No.: 868063-60-9
• Molecular Formula: C₁₂H₁₈N₂O
• Molecular Weight: 206.288
• European Community (EC) Number: 842-106-7
• ChEMBL ID: CHEMBL4570880
• Mol file: 868063-60-9.mol

Synonyms:1-(4-methoxyphenyl)-1,4-diazepane;868063-60-9;1H-1,4-Diazepine, hexahydro-1-(4-methoxyphenyl)-;SCHEMBL5237992;CHEMBL4570880;NQONMMZWDHCWAW-UHFFFAOYSA-N;MFCD09909956;AKOS009450643;AS-41679;CS-0250520;EN300-51186;Z414834438

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

Chemical Property:

• 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: 179

Purity/Quality:

97% ^*data from raw suppliers

1-(4-methoxyphenyl)-1,4-diazepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)N2CCCNCC2

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

There total 4 articles about 1-(4-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: 100.0%

4-(4-methoxyphenyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester (868063-59-6) → 1-(4-methoxyphenyl)-1,4-diazepane (868063-60-9)

Guidance literature:

4-(4-methoxyphenyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester; With hydrogenchloride; In 1,4-dioxane; methanol; at 20 ℃; for 1h;

With potassium carbonate; In water;

DOI:10.1016/j.bmc.2013.01.071

Reference yield:

tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 1-(4-methoxyphenyl)-1,4-diazepane (868063-60-9)

Guidance literature:

Multi-step reaction with 2 steps

1: copper(l) iodide; potassium phosphate / isopropyl alcohol / 10 h / 80 °C / Inert atmosphere

2: hydrogenchloride / 1,4-dioxane; methanol / 1 h / 20 °C

With hydrogenchloride; potassium phosphate; copper(l) iodide; In 1,4-dioxane; methanol; isopropyl alcohol;

DOI:10.1016/j.bmc.2013.01.071

Reference yield:

1-bromo-4-methoxy-benzene (104-92-7) → 1-(4-methoxyphenyl)-1,4-diazepane (868063-60-9)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium tert-butylate; tris-(o-tolyl)phosphine / toluene / 18 h / 100 °C

2: trifluoroacetic acid / dichloromethane / 2 h / 20 °C

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium tert-butylate; tris-(o-tolyl)phosphine; trifluoroacetic acid; In dichloromethane; toluene;

DOI:10.1016/j.bmcl.2012.09.003

upstream raw materials:

1-bromo-4-methoxy-benzene

4-(4-methoxyphenyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester

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

Downstream raw materials:

C₂₁H₂₇N₃O₃

5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3(2H)-one

3-amino-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

(Z)-2-cyano-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]but-2-enethioamide