1-(4-Bromobenzyl)-1,4-diazepane

Base Information

• Chemical Name: 1-(4-Bromobenzyl)-1,4-diazepane
• CAS No.: 690632-73-6
• Molecular Formula: C₁₂H₁₇BrN₂
• Molecular Weight: 269.184
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50383431
• Wikidata: Q82175137
• Mol file: 690632-73-6.mol

Synonyms:1-(4-BROMOBENZYL)-1,4-DIAZEPANE;690632-73-6;1-[(4-bromophenyl)methyl]-1,4-diazepane;SCHEMBL2006300;DTXSID50383431;MFCD03407498;AKOS000154705;PS-3550;FT-0744932;1-(4-bromobenzyl)-1,4-diazepane, AldrichCPR;F73329;EN300-1196822;1H-1,4-Diazepine,1-[(4-bromophenyl)methyl]hexahydro-

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

Chemical Property:

• Vapor Pressure: 8.14E-05mmHg at 25°C
• Refractive Index: 1.562
• Boiling Point: 341.3 °C at 760 mmHg
• Flash Point: 160.2 °C
• PSA: 15.27000
• Density: 1.308 g/cm³
• LogP: 2.51110
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 268.05751
• Heavy Atom Count: 15
• Complexity: 179

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Bromobenzyl)homopiperazine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)CC2=CC=C(C=C2)Br

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

There total 3 articles about 1-(4-Bromobenzyl)-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: 85.0%

tert butyl-4-(4-bromobenzyl)-1,4-diazepane-1-carboxylate → 1-(4-bromobenzyl)-1,4-diazepane (690632-73-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/acs.jmedchem.5b00777

Reference yield:

tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 1-(4-bromobenzyl)-1,4-diazepane (690632-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetonitrile / 16 h / Reflux

2: trifluoroacetic acid / dichloromethane / 16 h / 20 °C

With potassium carbonate; trifluoroacetic acid; In dichloromethane; acetonitrile;

DOI:10.1021/acs.jmedchem.5b00777

Reference yield:

1-bromomethyl-4-bromobenzene (589-15-1) → 1-(4-bromobenzyl)-1,4-diazepane (690632-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetonitrile / 16 h / Reflux

2: trifluoroacetic acid / dichloromethane / 16 h / 20 °C

With potassium carbonate; trifluoroacetic acid; In dichloromethane; acetonitrile;

DOI:10.1021/acs.jmedchem.5b00777

upstream raw materials:

1-bromomethyl-4-bromobenzene

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

Refernces