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

• ChemBase ID: 146128
• Molecular Formular: C20H15N4NaO7S2
• Molecular Mass: 510.47547
• Monoisotopic Mass: 510.02798512
• SMILES: c1ccnc(c1)c1nc(c(nn1)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1.O.[Na+]
• InChI: InChI=1S/C20H14N4O6S2.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: MBOKSYFCYXIJRZ-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 hydrate
• IUPAC Traditional name: sodium 4-[3-(pyridin-2-yl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate hydrate
• Synonyms: FerroZine™ Iron Reagent; PDT disulfonate monosodium salt hydrate; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-p,p′-disulfonic acid monosodium salt hydrate; FerroZine™ 铁试剂; 菲咯嗪一钠盐 单钠盐 水合物; 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪-4,4'-二磺酸 单钠盐 水合物

Database IDs

• CAS Number: 63451-29-6
• MDL Number: MFCD00150794
• PubChem SID: 162240327; 24849879
• PubChem CID: 71311205

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: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H13N4NaO6S2 · xH2O

DETAILS

Sigma Aldrich - 160601

Packaging
1, 5, 25 g in glass bottle
Application
Reagent for the determination of Fe and Co,1 and Ag, Cu, and Ni.2
Legal Information
FerroZine is a trademark of Hach Company