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

• ChemBase ID: 179575
• Molecular Formular: C19H11IN5NaO8S2
• Molecular Mass: 651.34358
• Monoisotopic Mass: 650.89914662
• SMILES: n1n([n+](nc1c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(cc1)I)c1ccc(cc1)[N+](=O)[O-].[Na+]
• Canonical SMILES: Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H12IN5O8S2.Na/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33;/h1-11H,(H-,28,29,30,31,32,33);/q;+1/p-1
• InChIKey: JUJBNYBVVQSIOU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2,4-disulfonatophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium
• IUPAC Traditional name: sodium 5-(2,4-disulfonatophenyl)-2-(4-iodophenyl)-3-(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium
• Synonyms: 4-[3-(4-Iodophenyl)-2-(4-nitrophenyl)-2H-5-tetrazolio]-1,3-benzene Disulfonate; WST-1

Database IDs

• CAS Number: 150849-52-8
• PubChem SID: 164235485
• PubChem CID: 6099081

CALCULATED PROPERTIES

• Acid pKa: -2.7157514
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.1104273
• LogD (pH = 7.4): 1.1104258
• Log P: 1.4194487
• Molar Refractivity: 163.9918 cm^3
• Polarizability: 52.670425 Å^3
• Polar Surface Area: 194.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 3 mg/ml in Water
• Apperance: Brownish Yellow Solid
• Melting Point: > 285°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Storage Warning: 4°C in the Dark

DETAILS

Toronto Research Chemicals - W500000

A highly sensitive tetrazolium reagent (light red) that produces a water-soluble formazan (dark red color) in NADH and cell proliferation assays due to cleavage by mitochondrial dehydrogenase.WST-1 formazan l max = 438nm; e= 3.7 x 104

REFERENCES

• Ishiyama, M. et al.: Chem. Pharm. Bull. 41(6)
• 1118-1122 (1993)