1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid

Base Information

• Chemical Name: 1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
• CAS No.: 72696-54-9
• Molecular Formula: C₂₉H₂₀ClN₇O₁₁S₃
• Molecular Weight: 774.169
• UNII: M50YL7ZLBC
• DSSTox Substance ID: DTXSID301015683
• Wikidata: Q27283495
• Pharos Ligand ID: RTJVFBRH92B2
• ChEMBL ID: CHEMBL1160025
• Mol file: 72696-54-9.mol

Synonyms:UNII-M50YL7ZLBC;M50YL7ZLBC;72696-54-9;1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid;2-Anthracenesulfonic acid, 1-amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-;1-Amino-4-[[4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid;Lopac0_001054;CHEMBL1160025;SCHEMBL13856914;DTXSID301015683;Q27283495;1-Amino-4-[[4-[[4-chloro-6-[[3(or 4)-sulfophenyl]amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid

Chemical Property of 1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 773.0071457
• Heavy Atom Count: 51
• Complexity: 1630

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N

Technology Process of 1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid

There total 6 articles about 1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic 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:

1-amino-4-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-3-sulfophenylamino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid (22356-88-3) + 4-aminobenzene sulfonic acid (121-57-3,856062-06-1) → reactive blue 2 (72696-54-9)

Guidance literature:

With sodium carbonate; In water; acetone; at 40 - 60 ℃; for 2h; pH=5 - 7;

DOI:10.1016/S0223-5234(02)01449-6

Reference yield:

1,3,5-trichloro-2,4,6-triazine (108-77-0) + 1-amino-4-(4-amino-3-sulfophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid (81-69-6) + sodium sulfanilate (515-74-2) → reactive blue 2 (72696-54-9)

Guidance literature:

1,3,5-trichloro-2,4,6-triazine; sodium sulfanilate; With sodium hydroxide; In water; at 5 - 40 ℃; for 2.5h; pH=2.5 - 3.5;

1-amino-4-(4-amino-3-sulfophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid; In water; at 50 ℃; for 16h; pH=7.5 - 8.5;

Reference yield:

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid (116-81-4) → reactive blue 2 (72696-54-9)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium carbonate; sodium sulphite; copper(I) chloride / H₂O / 8 h / 20 °C

2: sodium carbonate / acetone; H₂O / 1 h / 0 - 5 °C / pH 5 - 7

3: sodium carbonate / acetone; H₂O / 2 h / 40 - 60 °C / pH 5 - 7

With sodium carbonate; copper(l) chloride; sodium sulfite; In water; acetone;

DOI:10.1016/S0223-5234(02)01449-6

upstream raw materials:

1-amino-4-[4-(4,6-dichloro-[1,3,5]triazin-2-ylamino)-3-sulfophenylamino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

4-aminobenzene sulfonic acid

1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid

1-amino-4-(4-amino-3-sulfophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Refernces

• 1、 Glaenzel, Markus,Bueltmann, Ralph,Starke, Klaus,Frahm, August W.. "Constitutional isomers of Reactive Blue 2 - Selective P2Y-receptor antagonists?". . p. 303 - 312. Retrieved 2007/10/03.