sodium 2-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-3-(4-iodophenyl)-3H-1,2λ5,3,4-tetrazol-2-ylium

• ChemBase ID: 179587
• Molecular Formular: C19H10IN6NaO10S2
• Molecular Mass: 696.34114
• Monoisotopic Mass: 695.88422483
• SMILES: n1[n+](n(nc1c1c(cc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(cc1)I)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-].[Na+]
• Canonical SMILES: Ic1ccc(cc1)n1nc(n[n+]1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H11IN6O10S2.Na/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30;/h1-10H,(H-,31,32,33,34,35,36);/q;+1/p-1
• InChIKey: LKVNWZJLLRMMAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-3-(4-iodophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium
• IUPAC Traditional name: sodium 2-(2,4-dinitrophenyl)-5-(2,4-disulfonatophenyl)-3-(4-iodophenyl)-1,2λ^5,3,4-tetrazol-2-ylium
• Synonyms: 4-[3-(4-Iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzene Disulfonate; 3-(2,4-Dinitrophenyl)-5-(2,4-disulfophenyl)-2-(4-iodophenyl)-2H-tetrazolium Inner Salt Sodium Salt; WST-3

Database IDs

• CAS Number: 515111-36-1
• PubChem SID: 164235497
• PubChem CID: 9810247

CALCULATED PROPERTIES

• Acid pKa: -2.894791
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.0640268
• LogD (pH = 7.4): 1.0640258
• Log P: 1.3113889
• Molar Refractivity: 171.3165 cm^3
• Polarizability: 54.76528 Å^3
• Polar Surface Area: 240.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 10 mg/ml in water; Methanol
• Apperance: Pale Greenish Yellow Solid
• Melting Point: >250°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: 4°C in the Dark

DETAILS

Toronto Research Chemicals - W500010

A highly sensitive tetrazolium reagent (light red) that produces a water-soluble formazan (dark red color). WST-3 formazan l max = 433nm; e= 3.1 x 104

REFERENCES

• Ishiyama, M., et al.: Chem. Pharm. Bull., 41, 1118 (1993)