sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzene-1-sulfonate

• ChemBase ID: 102858
• Molecular Formular: C20H13N4NaO6S2
• Molecular Mass: 492.46019
• Monoisotopic Mass: 492.01742044
• SMILES: [Na+].OS(=O)(=O)c1ccc(cc1)c1nnc(nc1c1ccc(cc1)S(=O)(=O)[O-])c1ncccc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1.[Na+]
• InChI: 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
• InChIKey: ZGVNYCXXBQPDPQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate; sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
• Synonyms: PDT Disulfonate; Ferrozine; 5,6-Diphenyl-3(2-pyridyl)-1,2,4-triazine-4',4''-disulfonic acid monosodium salt; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4',4''-disulfonic acid sodium salt; 3-(α-PYRIDYL)-5,6-DIPHENYL-1,2,4-TRIAZINE-p,p'-DISULFONIC ACID MONOSODIUM SALT; 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine-4′,4″-disulfonic acid sodium salt; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4′,4′′-disulfonic acid sodium salt; 5,6-二苯基-3-(2-吡啶基)-1,2,4-三嗪-4′,4″-二磺酸 钠盐; PDT 二磺酸酯; 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪-4′,4′′-二磺酸 钠盐

Database IDs

• CAS Number: 69898-45-9
• EC Number: 274-196-3
• MDL Number: MFCD00078417
• PubChem SID: 24898624; 24899060; 162089080; 24888067
• PubChem CID: 23662871

CALCULATED PROPERTIES

• Acid pKa: -2.5368738
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -2.1063702
• LogD (pH = 7.4): -2.1063702
• Log P: -1.4540751
• Molar Refractivity: 125.1195 cm^3
• Polarizability: 48.022522 Å^3
• Polar Surface Area: 163.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300°C; ≥300 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (T)
• Impurities: ~7% water; ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.001%; Ca: ≤0.01%; Co: ≤50 mg/kg; Cu: ≤0.0005%; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤50 mg/kg; K: ≤0.005%; Mg: ≤0.001%; Mo: ≤50 mg/kg; NH4+: ≤0.05%; Ni: ≤50 mg/kg; Pb: ≤0.001%; V: ≤50 mg/kg; Zn: ≤0.0005%; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.1%
• Quality: for spectrophotometric det. of Fe
• Empirical Formula (Hill Notation): C20H13N4NaO6S2

DETAILS

MP Biomedicals - 02104761

Monosodium Salt
Reagent for iron determination.

Sigma Aldrich - 82950

Other Notes
Highly specific water-soluble reagent for the accurate determination of submicrogram levels of serum iron (pH 3.5-4.5, lmax 562 nm, A 29′000)1,2,3