N-((2-Chloroethyl)nitrosocarbamoyl)alanine

Base Information

• Chemical Name: N-((2-Chloroethyl)nitrosocarbamoyl)alanine
• CAS No.: 80687-07-6
• Molecular Formula: C₆H₁₀ClN₃O₄
• Molecular Weight: 223.616
• DSSTox Substance ID: DTXSID10875605
• Nikkaji Number: J480.179B
• ChEMBL ID: CHEMBL12435
• Mol file: 80687-07-6.mol

Synonyms:CNC-Ala;N-(2-chloroethyl)-1-nitrosocarbamoyl-L-alanine;N-(2-chloroethyl)-1-nitrosocarbamoylalanine;N-(2-chloroethyl)-1-nitrosocarbamoylalanine, (L)-isomer

Chemical Property of N-((2-Chloroethyl)nitrosocarbamoyl)alanine

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.52g/cm³
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 223.0359835
• Heavy Atom Count: 14
• Complexity: 235

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)NC(=O)N(CCCl)N=O

Technology Process of N-((2-Chloroethyl)nitrosocarbamoyl)alanine

There total 3 articles about N-((2-Chloroethyl)nitrosocarbamoyl)alanine 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: 74.0%

ester benzylique de la N-(chloro-2-ethyl)-N-nitrosocarbamyl-L-alanine (96408-99-0) → N--L-alanine (80687-07-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; cyclohexene; for 1h; Heating;

Reference yield:

(S)-2-[3-(2-Chloro-ethyl)-ureido]-propionic acid → N--L-alanine (80687-07-6)

Guidance literature:

With hydrogenchloride; sodium nitrite; at 5 ℃; for 0.5h; Yield given;

DOI:10.1002/ardp.19843170602

Reference yield:

L-alanin (56-41-7,25191-17-7,18875-37-1) + N1-(2-chloroethyl)-N1-nitrosocarbamoyl azide (60784-40-9) → N--L-alanine (80687-07-6)

Guidance literature:

With sodium hydrogencarbonate; In water; isopropyl alcohol;

DOI:10.1002/ardp.19813141104

upstream raw materials:

L-alanin

N₁-(2-chloroethyl)-N₁-nitrosocarbamoyl azide

ester benzylique de la N-(chloro-2-ethyl)-N-nitrosocarbamyl-L-alanine

Downstream raw materials:

17β-CNC-L-Alanyl-estradiol

CNC-L-Alanyl-L-alanine

2-<-L-alanyl>amino>-1,3,4,6-tetra-O-acetyl-2-deoxy-β-D-glucopyranose

C₁₂H₁₅ClN₄O₃

Refernces

• 1、 Montero,Leydet,Messiez-Munoz,et al.. "Synthesis and evaluation of anti-tumor activity of nitrosoureas derived from amino-acids. II: Free aminoacids". . p. 512 - 518. Retrieved 2007/10/02.
• 2、 Tang,Eisenbrand. "Synthesis of potentially antineoplastic derivatives of N-[N-(2-chloroethyl)-N-nitrosocarbamoyl]amino acids". . p. 910 - 917. Retrieved 2007/10/02.