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BENZOPURPURIN 4B - 98%, high purity , CAS No.992-59-6
Basic Description
Synonyms
1-Naphthalenesulfonic acid, 3,3'-((3,3'-dimethyl(1,1'-diphenyl)-4,4'-diyl)bis(azo))bis(4-amino-, disodium salt | Benzopurpurine 4B | Brasilamina Red 4B; C.I. 23500; Calcomine Red 4BX; Chrome Leather Red 4B | Diazamine purpurine 4B | Q818516 | Direct red 2
Specifications & Purity
≥98%
Storage Temp
Protected from light,Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Benzidines
Direct Parent
3,3'-disubstituted benzidines
Alternative Parents
1-naphthalene sulfonic acids and derivatives 1-naphthalene sulfonates 1-sulfo,2-unsubstituted aromatic compounds Toluenes Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
3,3'-disubstituted benzidine - 1-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonate - Naphthalene - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate
INCHI
InChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey
SUXCALIDMIIJCK-UHFFFAOYSA-L
Smiles
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]
Isomeric SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N.[Na+].[Na+]
Molecular Weight
726.73
Reaxy-Rn
4115168
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4115168&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light Sensitive
Molecular Weight
724.700 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
5
Exact Mass
724.115 Da
Monoisotopic Mass
724.115 Da
Topological Polar Surface Area
233.000 Ų
Heavy Atom Count
50
Formal Charge
0
Complexity
1250.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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