N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid

Base Information

• Chemical Name: N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid
• CAS No.: 10477-72-2
• Molecular Formula: C12H15 Cl2 N O2
• Molecular Weight: 276.163
• Hs Code.: 2922499990
• NSC Number: 71964
• UNII: 32842A3UZP
• DSSTox Substance ID: DTXSID40146714
• Nikkaji Number: J3.834B
• Wikidata: Q27256160
• ChEMBL ID: CHEMBL518
• Mol file: 10477-72-2.mol

Synonyms:4-(N,N-bis(2-chloroethyl)amino)phenylacetic acid;chlorphenacyl;p-(N,N-bis(2-chloroethyl)amino)phenylacetic acid;phenacid;phenacid, sodium salt;phenylacetic mustard

Chemical Property of N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid

Chemical Property:

• Vapor Pressure: 0.418mmHg at 25°C
• Refractive Index: 1.6070 (estimate)
• Boiling Point: 195.5°C at 760 mmHg
• Flash Point: 89.6°C
• PSA: 40.54000
• Density: 1.2884 (rough estimate)
• LogP: 2.59770
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 275.0479841
• Heavy Atom Count: 17
• Complexity: 225

Purity/Quality:

98%,99%, ^*data from raw suppliers

PhenylaceticMustard ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl
• Uses: Phenylacetic Mustard is a nitrogen mustard analog and the active metabolite of Chlorambucil (C325050). It is used as a chemotherapeutic agent and aside from having clastogenic activity, it can also induce chromosome delay.

Technology Process of N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid

There total 20 articles about N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid 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: 84.5%

methyl 2-(4-(bis(2-chloroethyl)amino)phenyl)acetate → 4-bis(2-chloroethyl)aminophenylacetic acid (10477-72-2)

Guidance literature:

With hydrogenchloride; sodium hydroxide;

Reference yield: 64.0%

2-(4-(N,N-bis(2-chloroethyl)amino)phenyl)acetaldehyde (500590-36-3) → 4-bis(2-chloroethyl)aminophenylacetic acid (10477-72-2)

Guidance literature:

With sodium chlorite; 2-methyl-but-2-ene; In tert-butyl alcohol; at 20 ℃; for 1h; pH=3.5; aq. phosphate buffer;

DOI:10.3184/174751912X13362343090928

Reference yield: 48.0%

{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-acetic acid tert-butyl ester (119054-10-3) → 4-bis(2-chloroethyl)aminophenylacetic acid (10477-72-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; for 2h; Ambient temperature;

DOI:10.1021/jm950671l

upstream raw materials:

{4-[bis-(2-hydroxy-ethyl)-amino]-phenyl}-acetic acid ethyl ester

4-phenylacetic acid N-oxide

{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-acetic acid tert-butyl ester

4-aminophenylacetic acid

Downstream raw materials:

3-(2-{4-[bis-(2-chloro-ethyl)-amino]-phenyl}-acetylamino)-3-phenyl-propionic acid ethyl ester

N-({4-[bis-(2-chloro-ethyl)-amino]-phenyl}-acetyl)-N,N'-dicyclohexyl-urea

N-({4-[bis-(2-chloro-ethyl)-amino]-phenyl}-acetyl)-glycine methyl ester

N-({4-[bis-(2-chloro-ethyl)-amino]-phenyl}-acetyl)-phenylalanine ethyl ester

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