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3-Hydroxy-4-((2-hydroxynaphthyl)azo)naphthalene-1-sulphonic acid , CAS No.2538-79-6
Basic Description
Synonyms
EINECS 219-808-1 | 3-Hydroxy-4-((2-hydroxynaphthyl)azo)naphthalene-1-sulphonic acid | DTXSID80862981 | ZMLWOOMWRCRLCH-UHFFFAOYSA-N | BDBM50105977 | NCI60_003954 | NCI60_004126 | 1-(2-hydroxy-1-naphthy-lazo)-2-naphthol-4-sulfonic acid | 3-Hydroxy-4-(2-hydr
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
1,1'-azonaphthalenes
Intermediate Tree Nodes
Not available
Direct Parent
1,1'-azonaphthalenes
Alternative Parents
1-naphthalene sulfonic acids and derivatives 1-naphthalene sulfonates Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
1,1'-azonaphthalene - 1-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonate - 2-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.
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
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
INCHI
InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)
InChIKey
ZMLWOOMWRCRLCH-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O
Isomeric SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O
Molecular Weight
394.4
Reaxy-Rn
768014
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=768014&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
394.400 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
394.062 Da
Monoisotopic Mass
394.062 Da
Topological Polar Surface Area
128.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
679.000
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
1
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