2-Anilino-5-nitrobenzenesulphonic acid

Base Information

• Chemical Name: 2-Anilino-5-nitrobenzenesulphonic acid
• CAS No.: 88-35-7
• Molecular Formula: C12H10 N2 O5 S
• Molecular Weight: 294.288
• Hs Code.: 2921499090
• European Community (EC) Number: 201-824-5
• DSSTox Substance ID: DTXSID20236748
• Nikkaji Number: J41.360G
• Wikidata: Q83118783
• Mol file: 88-35-7.mol

Synonyms:2-Anilino-5-nitrobenzenesulphonic acid;88-35-7;EINECS 201-824-5;2-anilino-5-nitrobenzenesulfonic acid;SCHEMBL7820869;2-anilino-5-nitrobenzensulfonsyre;DTXSID20236748;Benzenesulfonic acid, 5-nitro-2-(phenylamino)-

Chemical Property of 2-Anilino-5-nitrobenzenesulphonic acid

Chemical Property:

• PSA: 120.60000
• Density: 1.548g/cm³
• LogP: 4.26210
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 294.03104260
• Heavy Atom Count: 20
• Complexity: 436

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O

Technology Process of 2-Anilino-5-nitrobenzenesulphonic acid

There total 3 articles about 2-Anilino-5-nitrobenzenesulphonic 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:

aniline (62-53-3) → 2-anilino-5-nitro-benzenesulfonic acid (88-35-7)

Guidance literature:

With glycerol; calcium carbonate; at 180 - 185 ℃;

Reference yield:

2-chloro-5-nitro-benzenesulfonic acid (96-73-1) + aniline (62-53-3) → 2-anilino-5-nitro-benzenesulfonic acid (88-35-7)

Guidance literature:

Reference yield:

2-chloro-5-nitro-benzenesulfonic acid (96-73-1) + aniline (62-53-3) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → 2-anilino-5-nitro-benzenesulfonic acid (88-35-7)

Guidance literature:

upstream raw materials:

2-chloro-5-nitro-benzenesulfonic acid

aniline

glycerol

Downstream raw materials:

4-aminodiphenylamine-2-sulfonic acid

4-ntrophenyl(phenyl)amine

N-phenylphenylene-1,4-diamine

Refernces

1,2,3-Triazole-nimesulide hybrid: Their design, synthesis and evaluation as potential anticancer agents

10.1016/j.bmcl.2016.12.030

This research explores the creation of a new hybrid template that integrates the structural features of nimesulide and the 1,2,3-triazole moiety, eliminating the problematic nitro group of nimesulide. The compounds were synthesized using a mild and greener CuAAC approach in water, resulting in a library of molecules with potential anticancer properties. The synthesized compounds were tested against various cancer cell lines, including A549 (lung cancer), HepG2 (liver cancer), HeLa (cervical cancer), and DU145 (prostate cancer), with three compounds (3f, 3g, and 3i) showing promising growth inhibition (IC50 ~ 6-10 μM) and selective activity towards cancer cells. These compounds also inhibited PDE4B in vitro (60-70% at 10 μM), supported by docking studies with PLP scores ranging from 87 to 94. The study concludes that the new hybrid template could be useful for identifying novel anticancer agents, and the described methodology offers an eco-friendly approach for synthesizing such compounds.

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