2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate

Base Information

• Chemical Name: 2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate
• CAS No.: 4816-81-3
• Molecular Formula: C₁₀H₁₃NO₄S
• Molecular Weight: 243.284
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID00964017
• Wikidata: Q82945923
• Mol file: 4816-81-3.mol

Synonyms:DTXSID00964017;2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate

Chemical Property of 2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate

Chemical Property:

• Vapor Pressure: 4.06E-08mmHg at 25°C
• Melting Point: 146-148°C
• Boiling Point: 428.9°Cat760mmHg
• PKA: 3.45±0.10(Predicted)
• Flash Point: 213.2°C
• PSA: 91.85000
• Density: 1.319g/cm³
• LogP: 2.21810
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 242.04870404
• Heavy Atom Count: 16
• Complexity: 333

Purity/Quality:

97% ^*data from raw suppliers

2-{[(4-Methylphenyl)sulfonyl]amino}propanoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(C)C(=O)[O-]
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)[O-]

Technology Process of 2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate

There total 17 articles about 2-[(4-Methylbenzene-1-sulfonyl)amino]propanoate 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: 97.0%

N-(1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-oxopropan-2-yl)-4-methylbenzenesulfonamide (87023-89-0) → N-(p-toluenesulfonyl)-DL-alanine (21957-58-4,85471-45-0,4816-81-3)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 2h;

DOI:10.1021/jacs.5b11773

Reference yield: 96.0%

L-alanin (56-41-7,25191-17-7,18875-37-1) + p-toluenesulfonyl chloride (98-59-9) → p-tosyl-L-alanine (4816-81-3,21957-58-4,85471-45-0)

Guidance literature:

In water; at 110 ℃; for 0.0833333h; chemoselective reaction; Microwave irradiation; Green chemistry;

DOI:10.1039/c4ra16683c

Reference yield: 91.0%

p-toluenesulfonyl chloride (98-59-9) + rac-Ala-OH (302-72-7,25191-17-7,18875-37-1) → N-(p-toluenesulfonyl)-DL-alanine (21957-58-4,85471-45-0,4816-81-3)

Guidance literature:

With zinc oxide-nanoparticle; at 50 ℃; for 1.5h; chemoselective reaction; Neat (no solvent);

DOI:10.1016/j.molcata.2011.09.010

upstream raw materials:

L-alanin

p-toluenesulfonyl chloride

(S)-N-tosyl-α'-methyl-α-furfuryl amine

(E)-N-(furan-2-ylmethylene)-4-methylbenzenesulfonamide

Downstream raw materials:

N-(toluene-4-sulfonyl)-L-alanine thiazol-2-ylamide

(S)-N-Pyrimidin-2-yl-2-(toluene-4-sulfonylamino)-propionamide

3-(N-tosyl-L-Ala)aminocoumarin

(S)-N-Phenazin-2-yl-2-(toluene-4-sulfonylamino)-propionamide