N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride

Base Information

• Chemical Name: N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride
• CAS No.: 61341-03-5
• Molecular Formula: C10H12ClNO3S
• Molecular Weight: 261.729
• DSSTox Substance ID: DTXSID30543672
• Wikidata: Q82420613
• Mol file: 61341-03-5.mol

Synonyms:61341-03-5;DTXSID30543672;N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride

Chemical Property of N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride

Chemical Property:

• PSA: 71.62000
• LogP: 2.90050
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 261.0226421
• Heavy Atom Count: 16
• Complexity: 329

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)Cl

Technology Process of N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride

There total 2 articles about N-(4-Methylbenzene-1-sulfonyl)-beta-alanyl chloride 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:

3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid (42908-33-8) → N-(toluene-4-sulfonyl)-β-alanyl chloride (61341-03-5)

Guidance literature:

With thionyl chloride;

DOI:10.1007/BF00959578

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → N-(toluene-4-sulfonyl)-β-alanyl chloride (61341-03-5)

Guidance literature:

Multi-step reaction with 2 steps

2: SOCl₂

With thionyl chloride;

Reference yield: 94.0%

N-(toluene-4-sulfonyl)-β-alanyl chloride (61341-03-5) + (2R,6S)-6-((1S,2R)-1,2-Bis-benzyloxy-heptyl)-2-(2,2-dimethoxy-ethyl)-1,2,3,6-tetrahydro-pyridine (135068-60-9) → N-{3-[(2R,6S)-6-((1S,2R)-1,2-Bis-benzyloxy-heptyl)-2-(2,2-dimethoxy-ethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxo-propyl}-4-methyl-benzenesulfonamide (135068-61-0)

Guidance literature:

With potassium carbonate; In water; toluene; benzene;

DOI:10.1016/S0040-4039(00)74295-X

upstream raw materials:

3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid

p-toluenesulfonyl chloride

Downstream raw materials:

N-(4-diazo-3-oxo-butyl)-toluene-4-sulfonamide

bis-(2-{[N-(toluene-4-sulfonyl)-β-alanyl]-amino}-ethyl)-disulfide

4-methyl-N-(3-oxo-3-phenyl-propyl)benzenesulfonamide

β-(N-Tosyl-β-alanylamino)-propionitril