4-[Bis(2-chloroethyl)amino]benzenebutanol

Base Information

• Chemical Name: 4-[Bis(2-chloroethyl)amino]benzenebutanol
• CAS No.: 1026679-23-1
• Molecular Formula: C₁₄H₂₁Cl₂NO
• Molecular Weight: 290.233
• DSSTox Substance ID: DTXSID101270198
• Mol file: 1026679-23-1.mol

Synonyms:SCHEMBL17806416;DTXSID101270198;4-[Bis(2-chloroethyl)amino]benzenebutanol;1026679-23-1

Chemical Property of 4-[Bis(2-chloroethyl)amino]benzenebutanol

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 289.1000197
• Heavy Atom Count: 18
• Complexity: 190

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCCO)N(CCCl)CCCl

Technology Process of 4-[Bis(2-chloroethyl)amino]benzenebutanol

There total 2 articles about 4-[Bis(2-chloroethyl)amino]benzenebutanol 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: 86.0%

chlorambucil (305-03-3) → N,N-bis(2-chloroethyl)-4-(4-hydroxybutyl)aniline (1026679-23-1)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; at 0 ℃; for 4h;

Reference yield:

methyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate (79481-83-7) → N,N-bis(2-chloroethyl)-4-(4-hydroxybutyl)aniline (1026679-23-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃;

Reference yield: 82.3%

1,4-dioxane-2,6-dione (4480-83-5) + N,N-bis(2-chloroethyl)-4-(4-hydroxybutyl)aniline (1026679-23-1) → diglycolic acid 4-{p-[bis(2-chloroethyl)amino]benzene}butanol monoester

Guidance literature:

With stannous octoate; In 5,5-dimethyl-1,3-cyclohexadiene; Reflux; Inert atmosphere;

upstream raw materials:

chlorambucil

methyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

Downstream raw materials:

4-(4-(N,N-bis(2-chloroethyl)amino)phenyl)butanal

2-(3-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-propyl)-3H-benzoimidazole-5-carbonitrile