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

• ChemBase ID: 295908
• 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)c1nnc(nc1c1ccc(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)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-[3-(pyridin-2-yl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate hydrate
• Synonyms: 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine-4',4''-disulfonic acid monosodium salt hydrate; PDT-sulfonate monosodium salt hydrate; 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine-4,4"-disulfonic acid monosodium salt hydrate; 5,6-二苯基-3-(2-吡啶基)-1,2,4-三嗪-4,4"-二磺酸单钠盐水合物

Database IDs

• CAS Number: 69898-45-9
• EC Number: 274-196-3
• MDL Number: MFCD00150794
• Beilstein Number: 5222087
• PubChem SID: 180681439
• PubChem CID: 23680488

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: 48.02254 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)
• 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: 97%