3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid

Base Information

• Chemical Name: 3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid
• CAS No.: 65148-06-3
• Molecular Formula: C16H17 N O4 S
• Molecular Weight: 319.381
• Hs Code.: 2935009090
• NSC Number: 144449
• UNII: EE3F3JWV7U
• DSSTox Substance ID: DTXSID10983719
• Nikkaji Number: J2.338.991F
• Wikidata: Q82970659
• ChEMBL ID: CHEMBL1731506
• Mol file: 65148-06-3.mol

Synonyms:65148-06-3;3-[Phenyl-(toluene-4-sulfonyl)-amino]-propionic acid;3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid;3-(4-Methyl-N-phenylphenylsulfonamido)propanoic acid;3-(N-(4-methylphenyl)sulfonylanilino)propanoic acid;NSC144449;3-(N-phenyl4-methylbenzenesulfonamido)propanoic acid;NSC-144449;3-(N-Phenyl-4-methylbenzenesulfonamido)propanoic acid;NSC 144449;EE3F3JWV7U;Oprea1_700329;MLS000374504;CHEMBL1731506;SCHEMBL14502622;DTXSID10983719;HMS1722D15;HMS2515H03;HMS3376A11;MFCD00531229;AKOS001040877;ETHYL(2-OXOAZEPAN-1-YL)ACETATE;NCGC00246059-01;SMR000242420;CS-0219868;3-[N-(p-tolylsulfonyl)anilino]propanoic acid;EN300-05171;3-(4-Methyl-N-phenylphenylsulfonamido)propanoicacid;N-(4-Methylbenzene-1-sulfonyl)-N-phenyl-beta-alanine;Z56893114;F2189-0204

Chemical Property of 3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid

Chemical Property:

• Vapor Pressure: 2.21E-11mmHg at 25°C
• Boiling Point: 513.8°C at 760 mmHg
• Flash Point: 264.6°C
• PSA: 83.06000
• LogP: 3.74580
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 319.08782920
• Heavy Atom Count: 22
• Complexity: 457

Purity/Quality:

99% ^*data from raw suppliers

3-[PHENYL-(TOLUENE-4-SULFONYL)-AMINO]-PROPIONIC ACID 95.00% ^*data from reagent 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

Technology Process of 3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid

There total 9 articles about 3-(((4-Methylphenyl)sulfonyl)anilino)propanoic 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: 92.0%

ethyl N-tosyl-β-anilinopropionate (76263-72-4) → N-((4-methylphenyl)sulfonyl)-N-phenyl-beta-alanine (65148-06-3)

Guidance literature:

With potassium hydroxide; In methanol; water; for 4h; Ambient temperature;

Reference yield:

N-phenyl-β-alanine (5652-38-0) + p-toluenesulfonyl chloride (98-59-9) → N-((4-methylphenyl)sulfonyl)-N-phenyl-beta-alanine (65148-06-3)

Guidance literature:

With pyridine; In toluene; at 100 ℃; for 15h;

Reference yield:

methyl 3-[N-phenyl-N-(p-toluenesulfonyl)amino]propionate (17266-98-7) → N-((4-methylphenyl)sulfonyl)-N-phenyl-beta-alanine (65148-06-3)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/ja01174a001

upstream raw materials:

chloropropionic acid

phenyl toluenesulfonamide

methyl 3-[N-phenyl-N-(p-toluenesulfonyl)amino]propionate

ethyl N-tosyl-β-anilinopropionate

Downstream raw materials:

(3,4-dimethoxyphenyl)(4-hydroxy-3,4-dihydroquinolin-1(2H)-yl)methanone

1-(3,4-dimethoxybenzoyl)-2,3-dihydroquinolin-4(1H)-one

2-acetyl-3-phenyl-5-tosyl-3,3a,4,5-tetrahydropyrazolo<4,3-c>quinoline

(E)-3-[1-(phenyl)-methylidene]-1-(toluene-4-sulfonyl)-2,3-dihydro-1H-quinolin-4-one