N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine

Base Information

• Chemical Name: N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine
• CAS No.: 85095-78-9
• Molecular Formula: C11H22Cl2N2O2
• Molecular Weight: 285.214
• DSSTox Substance ID: DTXSID701005458
• Nikkaji Number: J57.937H
• Mol file: 85095-78-9.mol

Synonyms:85095-78-9;1H-1,4-Diazepine-1,4(5H)-diethanol, tetrahydro-alpha'-bis(chloromethyl)-;N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine;Tetrahydro-alpha,alpha'-bis(chloromethyl)-1H-1,4-diazepine-1,4(5H)-diethanol;DTXSID701005458;C11-H22-Cl2-N2-O2;LS-60176;1,1'-(1,4-Diazepane-1,4-diyl)bis(3-chloropropan-2-ol);alpha,alpha'-Bis(chloromethyl)hexahydro-1H-1,4-diazepine-1,4-diethanol

Chemical Property of N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine

Chemical Property:

• Boiling Point: 442.9°Cat760mmHg
• Flash Point: 221.6°C
• PSA: 46.94000
• Density: 1.224g/cm³
• LogP: 0.06930
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 284.1058333
• Heavy Atom Count: 17
• Complexity: 190

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN(C1)CC(CCl)O)CC(CCl)O

Technology Process of N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine

There total 1 articles about N(sup 1),N(sup 4)-Bis-(gamma-chloro-beta-hydroxypropyl)hexahydro-1,4-diazepine 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: 88.0%

1,4-Diazacycloheptane (505-66-8) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → N1N4-Bis-(γ-chloro-β-hydroxypropyl)hexahydro-1,4-diazepine (85095-78-9)

Guidance literature:

With methanol; at -5 ℃; for 72h; Inert atmosphere;

DOI:10.1002/adsc.201200474

Reference yield: 89.0%

N,N-dimethyl-N'-benzyl-1,2-ethanediamine (103-55-9) + N1N4-Bis-(γ-chloro-β-hydroxypropyl)hexahydro-1,4-diazepine (85095-78-9) → 3,3'-(1,4-diazepane-1,4-diyl)bis(1-(2-benzyl-(2-dimethylethylene)amino)propan-2-ol) (1436512-59-2)

Guidance literature:

With potassium carbonate; In acetonitrile; at 70 - 80 ℃; for 48h; Inert atmosphere;

DOI:10.1002/adsc.201200474

Reference yield: 80.0%

1-Methylhomopiperazine (4318-37-0) + N1N4-Bis-(γ-chloro-β-hydroxypropyl)hexahydro-1,4-diazepine (85095-78-9) → 3,3'-(1,4-diazepane-1,4-diyl)bis(1-(4-methylhomopiperazin-1-yl)propan-2-ol) (1436512-55-8)

Guidance literature:

With potassium carbonate; In acetonitrile; at 70 - 80 ℃; for 48h; Inert atmosphere;

DOI:10.1002/adsc.201200474

upstream raw materials:

1,4-Diazacycloheptane

epichlorohydrin

Downstream raw materials:

3,3'-(1,4-diazepane-1,4-diyl)bis(1-(4-methylhomopiperazin-1-yl)propan-2-ol)

3,3'-(1,4-diazepane-1,4-diyl)bis(1-(2-benzyl-(2-dimethylethylene)amino)propan-2-ol)

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