1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]- , CAS No.25747-05-1

CAS: 25747-05-1 Cat. No.: N667862 Molecular Weight: 394.4

Synonyms

1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]- | 1-Naphthalenesulfonic acid, 3-hydroxy-4-((1-hydroxy-2-naphthalenyl)azo)- | T611 | EINECS 247-234-1 | DTXSID5067136 | BDBM50105976 | 1-Naphthalenesulfonic acid, 3-hydroxy-4-((1-hydr

Storage

Room temperature

Specifications

Synonyms

1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]- | 1-Naphthalenesulfonic acid, 3-hydroxy-4-((1-hydroxy-2-naphthalenyl)azo)- | T611 | EINECS 247-234-1 | DTXSID5067136 | BDBM50105976 | 1-Naphthalenesulfonic acid, 3-hydroxy-4-((1-hydr

Storage

Room temperature

Product Properties

• ALogP: 4.2

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O
• IUPAC Name: 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
• InChIKey: BRDGZOLJYALNOY-UHFFFAOYSA-N
• INCHI: 1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O
• Molecular Weight: 394.4
• Reaxy-Rn: 768013
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=768013&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 2-naphthol - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MPL Tclin Thrombopoietin receptor (559 Activities)

Discover Target: MPL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLB1 Tchem Beta-galactosidase (339 Activities)

Discover Target: GLB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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