PDT disulfonate - ≥97% , CAS No.69898-45-9

CAS: 69898-45-9 Cat. No.: P113310 Molecular Weight: 492.46 EC Number: 274-196-3

GRADE & PURITY ≥97%

Synonyms

3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4',4''-disulfonic acid sodium salt, BioXtra | Ferrozine sodium | PD130670 | Benzenesulfonic acid, 4,4'-(3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl)bis-, monosodium salt | 3-(2-Pyridyl)-5,6-bis(4-sulfophenyl)-1,2,4-tr

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Product Introduction

3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4′,4′′-disulfonic acid sodium salt is a highly specific water soluble reagent. Used in the accurate determination of sub microgram levels of serum iron. (ie. reagent for the spectrophotometric determination of Fe).

3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4′,4′′-disulfonic acid sodium salt also known as Ferrozine is a chelating agent for ferrous iron.

Application

It was used in determining of chelating activity of Fe2+ using Boyer and McCleary method.

Specifications

Synonyms

3-(2-Pyridyl)-5, 6-diphenyl-1, 2, 4-triazine-4', 4''-disulfonic acid sodium salt, BioXtra | Ferrozine sodium | PD130670 | Benzenesulfonic acid, 4, 4'-(3-(2-pyridinyl)-1, 2, 4-triazine-5, 6-diyl)bis-, monosodium salt | 3-(2-Pyridyl)-5, 6-bis(4-sulfophenyl)-1, 2, 4-tr

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200378
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200378
• Canonical Smiles: C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
• InChIKey: ZGVNYCXXBQPDPQ-UHFFFAOYSA-M
• INCHI: 1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1
• Isomeric SMILES: C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Alternate CAS: 32796-55-7
• Molecular Weight: 492.46
• Reaxy-Rn: 14674092
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14674092&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Pyridines and derivatives 1,2,4-triazines Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Pyridine - Triazine - 1,2,4-triazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Organic alkali metal salt - Azacycle - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic sodium salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: organic sodium salt

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: Moisture sensitive；light sensitive
• Melt Point(°C): ≥300°C
• Molecular Weight: 492.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 492.017 Da
• Monoisotopic Mass: 492.017 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 834.000
• 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. Yu Wang, Yanchun Deng, Lu Yao, Xin Yang.  (2023)  Colloid-bound radicals formed in NOM-enhanced Fe(III)/peroxymonosulfate process accelerate the degradation of trace organic contaminants in water.  WATER RESEARCH,      [PMID:38007886] [10.1016/j.watres.2023.120880]

2. Zhigang Ke, Yiwen Bai, Hao Zhu, Xingwei Xiang, Shulai Liu, Xuxia Zhou, Yuting Ding.  (2022)  Characteristics of myoglobin degradation by cold plasma and its pro-oxidative activity on lipid in washed fish muscle.  FOOD CHEMISTRY,      [PMID:35500412] [10.1016/j.foodchem.2022.132972]