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

• ChemBase ID: 302197
• Molecular Formular: C20H12N4Na2O6S2
• Molecular Mass: 514.44202
• Monoisotopic Mass: 513.99936469
• SMILES: c1ccnc(c1)c1nc(c(nn1)c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)[O-])c1ccccn1.[Na+].[Na+]
• InChI: InChI=1S/C20H14N4O6S2.2Na/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;2*+1/p-2
• InChIKey: DDIHLFCSEHAOJZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[3-(pyridin-2-yl)-5-(4-sulfonatophenyl)-1,2,4-triazin-6-yl]benzene-1-sulfonate
• IUPAC Traditional name: disodium ferrozine(2-)
• Synonyms: PDT-sulfonate disodium salt; 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine-4,4'-disulfonic acid disodium salt hydrate; 5,6-二苯基-3-(2-吡啶基)-1,2,4-三嗪-4,4'-二磺酸二钠盐水合物

Database IDs

• CAS Number: 28048-33-1
• EC Number: 248-797-6
• MDL Number: MFCD00717621
• Beilstein Number: 5222087

CALCULATED PROPERTIES

• Acid pKa: -2.5368738
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -2.1063702
• LogD (pH = 7.4): -2.1063702
• Log P: -1.4540751
• Molar Refractivity: 123.9978 cm^3
• Polarizability: 47.930912 Å^3
• Polar Surface Area: 165.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB7345000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Reagent for determination of serum iron: Anal. Chem., 42, 779 (1970).