N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-alanine

Base Information

• Chemical Name: N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-alanine
• CAS No.: 66737-56-2
• Molecular Formula: C16H16ClNO4S
• Molecular Weight: 353.826
• NSC Number: 124427
• DSSTox Substance ID: DTXSID20298568
• Wikidata: Q82040450
• Mol file: 66737-56-2.mol

Synonyms:66737-56-2;NSC124427;SCHEMBL19892767;DTXSID20298568;N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-alanine;AKOS005160194;NSC-124427

Chemical Property of N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-alanine

Chemical Property:

• Vapor Pressure: 5.63E-13mmHg at 25°C
• Boiling Point: 551°C at 760 mmHg
• Flash Point: 287°C
• Density: 1.398g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 353.0488569
• Heavy Atom Count: 23
• Complexity: 497

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)C2=CC(=CC=C2)Cl

Technology Process of N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-alanine

There total 4 articles about N-(3-Chlorophenyl)-N-(4-methylbenzene-1-sulfonyl)-beta-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: 63.0%

methyl N-(3-chlorophenyl)-N-<(4-methylphenyl)sulfonyl>-β-alaninate (155250-02-5) → N-(3-chlorophenyl)-N-<(4-methylphenyl)sulfonyl>-β-alanine (66737-56-2)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 3h; Heating;

DOI:10.1016/0223-5234(93)90036-E

Reference yield:

3-chloro-aniline (108-42-9) + p-toluenesulfonyl chloride (98-59-9) + acrylic acid (79-10-7) → N-(3-chlorophenyl)-N-<(4-methylphenyl)sulfonyl>-β-alanine (66737-56-2)

Guidance literature:

3-chloro-aniline; acrylic acid; In toluene; at 110 ℃; for 16h;

p-toluenesulfonyl chloride; With pyridine; In toluene; at 20 ℃; for 100h;

Reference yield:

methyl N-(3-chlorophenyl)-β-alaninate (42313-47-3) → N-(3-chlorophenyl)-N-<(4-methylphenyl)sulfonyl>-β-alanine (66737-56-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / pyridine / 0.33 h / Heating

2: 63 percent / aq. HCl / dioxane / 3 h / Heating

With pyridine; hydrogenchloride; In 1,4-dioxane;

DOI:10.1016/0223-5234(93)90036-E

upstream raw materials:

methyl N-(3-chlorophenyl)-N-<(4-methylphenyl)sulfonyl>-β-alaninate

methyl N-(3-chlorophenyl)-β-alaninate

3-chloro-aniline

p-toluenesulfonyl chloride

Downstream raw materials:

3-Chloro-11-phenyl-11H-indolo[3,2-c]quinoline

NSC 317605

3-chloro-8-methoxy-11H-indolo<3,2-c>quinoline

7-chloro-1,2,3,4-tetrahydroquinolin-4-one