3-(4-Chloro-benzenesulfonylamino)-propionic acid

Base Information

• Chemical Name: 3-(4-Chloro-benzenesulfonylamino)-propionic acid
• CAS No.: 36974-65-9
• Molecular Formula: C9H9ClNO4S-
• Molecular Weight: 263.702
• Hs Code.: 2935009090
• European Community (EC) Number: 841-557-7
• DSSTox Substance ID: DTXSID00356392
• Wikidata: Q82135702
• Mol file: 36974-65-9.mol

Synonyms:36974-65-9;3-(4-Chloro-benzenesulfonylamino)-propionic acid;3-(4-Chlorophenylsulfonamido)propanoic acid;3-[(4-chlorophenyl)sulfonylamino]propanoic acid;3-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid;3-(4-chlorobenzenesulfonamido)propanoic acid;3-[(4-Chlorobenzene)sulfonamido]propanoic acid;MFCD00455382;N-[(4-chlorophenyl)sulfonyl]-beta-alanine;3-(4-Chlorobenzenesulfonylamino)propionic acid;3-(4-Chlorophenylsulfonamido)propanoicacid;Oprea1_290852;Oprea1_491127;SCHEMBL2945116;DTXSID00356392;STK288491;AKOS000117166;NCGC00342631-01;AS-68256;BB 0219391;CS-0197192;N-(4-Chlorobenzene-1-sulfonyl)-beta-alanine;EN300-09405;AB00086253-01;AB00086253-03;AH-034/01362037;SR-01000576881;SR-01000576881-1;Z45532279;3-{[(4-CHLOROPHENYL)SULFONYL]AMINOPROPANOIC ACID;N-[(4-Chlorophenyl)sulfonyl]-beta-alanine, AldrichCPR

Chemical Property of 3-(4-Chloro-benzenesulfonylamino)-propionic acid

Chemical Property:

• Vapor Pressure: 3.05E-09mmHg at 25°C
• Melting Point: 145-153 °C
• Boiling Point: 459.6°Cat760mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 231.8°C
• PSA: 91.85000
• Density: 1.468g/cm³
• LogP: 2.56470
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 263.0019067
• Heavy Atom Count: 16
• Complexity: 330

Purity/Quality:

98%min ^*data from raw suppliers

3-[(4-Chlorobenzene)sulfonamido]propanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)NCCC(=O)O)Cl

Technology Process of 3-(4-Chloro-benzenesulfonylamino)-propionic acid

There total 4 articles about 3-(4-Chloro-benzenesulfonylamino)-propionic 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: 64.0%

4-chlorobenzenesulfonyl chloride (98-60-2) + 3-amino propanoic acid (107-95-9) → 3-(4-chloro-benzenesulfonylamino)-propionic acid (36974-65-9)

Guidance literature:

With sodium hydroxide; In water; at 35 ℃; for 1h; pH=Ca.9;

DOI:10.1016/j.ejmech.2016.10.043

Reference yield:

4-chloro-benzenesulfonic acid-[bis-(2-cyano-ethyl)-amide] (64202-88-6) → 3-(4-chloro-benzenesulfonylamino)-propionic acid (36974-65-9)

Guidance literature:

With sodium hydroxide;

Reference yield:

4-Chlorobenzenesulfonamide (98-64-6) → 3-(4-chloro-benzenesulfonylamino)-propionic acid (36974-65-9)

Guidance literature:

Multi-step reaction with 2 steps

1: benzyl-trimethyl-ammonium hydroxide

2: aq. NaOH solution

With sodium hydroxide; N-benzyl-trimethylammonium hydroxide;

upstream raw materials:

4-chloro-benzenesulfonic acid-[bis-(2-cyano-ethyl)-amide]

4-Chlorobenzenesulfonamide

4-chlorobenzenesulfonyl chloride

3-amino propanoic acid

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