2-Amino-5-(aminomethyl)naphthalene-1-sulfonic acid - ≥97% , CAS No.52084-84-1

CAS: 52084-84-1 Cat. No.: A695442 Molecular Weight: 252.29 EC Number: 257-650-5 PubChem CID: 104072

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C=CC(=C(C2=C1)S(=O)(=O)O)N)CN
• IUPAC Name: 2-amino-5-(aminomethyl)naphthalene-1-sulfonic acid
• InChIKey: KTVWISLTJPDQQX-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O3S/c12-6-7-2-1-3-9-8(7)4-5-10(13)11(9)17(14,15)16/h1-5H,6,12-13H2,(H,14,15,16)
• Isomeric SMILES: C1=CC(=C2C=CC(=C(C2=C1)S(=O)(=O)O)N)CN
• PubChem CID: 104072
• Molecular Weight: 252.29

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 Arylsulfonic acids and derivatives Aralkylamines Sulfonyls Organosulfonic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - Arylsulfonic acid or derivatives - Aralkylamine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Primary aliphatic amine - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 252.290 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 252.057 Da
• Monoisotopic Mass: 252.057 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 365.000
• 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