8-Amino-1-naphthol-3,6-disulfonic acid monosodium salt - ≥80% , CAS No.5460-09-3

CAS: 5460-09-3 Cat. No.: A100463 Molecular Weight: 341.29 (as Anhydrous) EC Number: 226-736-4

GRADE & PURITY ≥80%

Synonyms

Tox21_202566 | H acid | DTXSID4027600 | AKOS016013141 | xSodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | DTXCID907600 | sodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | xSodium4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | 4-Amino-5

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Tox21_202566 | H acid | DTXSID4027600 | AKOS016013141 | xSodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | DTXCID907600 | sodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | xSodium4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate | 4-Amino-5

Specifications & Purity

≥80%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥80%

Names and Identifiers

• Pubchem Sid: 488200398
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200398
• Canonical Smiles: C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)[O-])N)O)S(=O)(=O)O.[Na+]
• IUPAC Name: sodium;4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate
• InChIKey: QPILZZVXGUNELN-UHFFFAOYSA-M
• INCHI: 1S/C10H9NO7S2.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-1
• Isomeric SMILES: C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)[O-])N)O)S(=O)(=O)O.[Na+]
• Alternate CAS: 90-20-0
• Molecular Weight: 341.29 (as Anhydrous)
• Reaxy-Rn: 4285791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4285791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-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 Primary amines Organopnictogen compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Amine - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Molecular Weight: 341.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 340.964 Da
• Monoisotopic Mass: 340.964 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 567.000
• 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: 2

XLogP3

References

1. Ziwei Zhang, Fang Wang, Weiben Yang, Zhen Yang, Aimin Li.  (2015)  A comparative study on the adsorption of 8-amino-1-naphthol-3,6-disulfonic acid by a macroporous amination resin.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2015.08.010]