Methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate

Base Information

• Chemical Name: Methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate
• CAS No.: 17272-99-0
• Molecular Formula: C₁₉H₂₀Cl₂N₂O₄
• Molecular Weight: 411.285
• NSC Number: 132095
• DSSTox Substance ID: DTXSID70299686
• Wikidata: Q82042198
• Mol file: 17272-99-0.mol

Synonyms:17272-99-0;methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate;NSC132095;DTXSID70299686;NSC-132095

Chemical Property of Methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate

Chemical Property:

• Vapor Pressure: 1.04E-11mmHg at 25°C
• Boiling Point: 539.5°Cat760mmHg
• Flash Point: 280.1°C
• Density: 1.343g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 410.0800125
• Heavy Atom Count: 27
• Complexity: 459

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)N(CCCl)CCCl

Technology Process of Methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate

There total 3 articles about Methyl 4-[({4-[bis(2-chloroethyl)amino]phenoxy}carbonyl)amino]benzoate 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:

(4-Benzyloxy-phenyl)-bis-(2-chloro-ethyl)-amine; hydrochloride → N-<4-Methoxycarbonyl-phenyl>-carbaminsaeure-4--phenylester (17272-99-0)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd-C / ethanol

2: Py

With pyridine; hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1039/jr9610002365

Reference yield:

4-[bis(2-chloroethyl)amino]phenol (1204-69-9) + methyl 4-isocyanatobenzoate (23138-53-6) → N-<4-Methoxycarbonyl-phenyl>-carbaminsaeure-4--phenylester (17272-99-0)

Guidance literature:

With pyridine;

DOI:10.1039/jr9610002365

Reference yield:

→ N-<4-Methoxycarbonyl-phenyl>-carbaminsaeure-4--phenylester (17272-99-0)

Guidance literature:

N.N-Bis(2-chlorethyl)-4-hydroxyanilin, 4-Isocyanatobenzoesaeuremethylester;

upstream raw materials:

4-[bis(2-chloroethyl)amino]phenol

methyl 4-isocyanatobenzoate

Downstream raw materials:

N-<4-Carboxy-phenyl>-carbamidsaeure-<4--phenylester>