1-[(4-Bromophenyl)methyl]-4-methyl-1,4-diazepane

Base Information

• Chemical Name: 1-[(4-Bromophenyl)methyl]-4-methyl-1,4-diazepane
• CAS No.: 280560-78-3
• Molecular Formula: C13H19BrN2
• Molecular Weight: 283.211
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID50354085
• Wikidata: Q82132034
• Mol file: 280560-78-3.mol

Synonyms:280560-78-3;1-(4-Bromobenzyl)-4-methylperhydro-1,4-diazepine;1-[(4-bromophenyl)methyl]-4-methyl-1,4-diazepane;1-(4-bromobenzyl)-4-methyl-1,4-diazepane;Cambridge id 5258520;Oprea1_025373;Oprea1_291678;SCHEMBL16095812;DTXSID50354085;MFCD00810550;STK127862;AKOS005402346;MS-22515;FT-0712043;AB00077108-01;EN300-1196878

Chemical Property of 1-[(4-Bromophenyl)methyl]-4-methyl-1,4-diazepane

Chemical Property:

• Vapor Pressure: 0.000112mmHg at 25°C
• Refractive Index: 1.563
• Boiling Point: 336.4 °C at 760 mmHg
• PKA: 9.35±0.10(Predicted)
• Flash Point: 157.3 °C
• PSA: 6.48000
• Density: 1.282 g/cm³
• LogP: 2.46240
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 282.07316
• Heavy Atom Count: 16
• Complexity: 202

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Bromobenzyl)-4-methylperhydro-1,4-diazepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCCN(CC1)CC2=CC=C(C=C2)Br

Technology Process of 1-[(4-Bromophenyl)methyl]-4-methyl-1,4-diazepane

There total 1 articles about 1-[(4-Bromophenyl)methyl]-4-methyl-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: 79.0%

1-Methylhomopiperazine (4318-37-0) + 1-bromomethyl-4-bromobenzene (589-15-1) → 1-(4-bromobenzyl)-4-methylperhydro-1,4-diazepine (280560-78-3)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tert-butyl alcohol; at 150 ℃; for 0.5h; Microwave irradiation;

DOI:10.1021/acs.jmedchem.8b01365

Reference yield: 59.0%

1-(4-bromobenzyl)-4-methylperhydro-1,4-diazepine (280560-78-3) + 2-bromo-5-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)methyl]benzonitrile → 4,4'-bis((4-methyl-1,4-diazepan-1-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In 1,4-dioxane; water; for 0.0833333h; Sealed tube; Reflux;

DOI:10.1021/acs.jmedchem.5b01552

Reference yield:

1-(4-bromobenzyl)-4-methylperhydro-1,4-diazepine (280560-78-3) + bis(pinacol)diborane (73183-34-3) → hexahydro-1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-1,4-diazepine

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; at 145 ℃; for 1h; Microwave irradiation; Inert atmosphere;

DOI:10.1021/acs.jmedchem.8b01365

upstream raw materials:

1-Methylhomopiperazine

1-bromomethyl-4-bromobenzene

Refernces