3-(3-Hydroxyanilino)propane-1-sulfonic acid

Base Information

• Chemical Name: 3-(3-Hydroxyanilino)propane-1-sulfonic acid
• CAS No.: 52962-41-1
• Molecular Formula: C9H13NO4S
• Molecular Weight: 231.273
• DSSTox Substance ID: DTXSID30562287
• Wikidata: Q82446381
• Mol file: 52962-41-1.mol

Synonyms:3-(3-Hydroxyanilino)propane-1-sulfonic acid;52962-41-1;SCHEMBL11475109;DTXSID30562287;3-(gamma-sulfopropylamino)-phenol;MYIXTCOYKWNPBO-UHFFFAOYSA-N

Chemical Property of 3-(3-Hydroxyanilino)propane-1-sulfonic acid

Chemical Property:

• PSA: 95.01000
• LogP: 2.23580
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 231.05652907
• Heavy Atom Count: 15
• Complexity: 272

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)O)NCCCS(=O)(=O)O

Technology Process of 3-(3-Hydroxyanilino)propane-1-sulfonic acid

There total 1 articles about 3-(3-Hydroxyanilino)propane-1-sulfonic 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: 100.0%

1,3-propanesultone (1120-71-4) + m-Hydroxyaniline (591-27-5) → 3-((3-hydroxyphenyl)amino)propane-1-sulfonic acid (52962-41-1)

Guidance literature:

In acetonitrile; at 20 ℃;

DOI:10.1021/acs.bioconjchem.7b00821

Reference yield: 95.0%

1,3-propanesultone (1120-71-4) + 3-((3-hydroxyphenyl)amino)propane-1-sulfonic acid (52962-41-1) → 3,3′-((3-hydroxyphenyl)azanediyl)bis(propane-1-sulfonic acid) (749206-01-7)

Guidance literature:

In N,N-dimethyl-formamide; at 130 ℃; for 2h;

DOI:10.1016/j.tet.2005.10.020

Reference yield: 81.0%

3-((3-hydroxyphenyl)amino)propane-1-sulfonic acid (52962-41-1) + 2'-Carboxy-4-diethylamino-2-hydroxybenzophenon (5809-23-4) → C27H27N2O6S(1-)*Na(1+)

Guidance literature:

With sulfuric acid; In water; at 100 ℃;

DOI:10.1021/acs.bioconjchem.7b00821

upstream raw materials:

1,3-propanesultone

m-Hydroxyaniline

Downstream raw materials:

3,3′-((3-hydroxyphenyl)azanediyl)bis(propane-1-sulfonic acid)

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