dipotassium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)

• ChemBase ID: 105976
• Molecular Formular: C20H2Cl4I4K2O5
• Molecular Mass: 1049.85336
• Monoisotopic Mass: 1047.41093924
• SMILES: [K+].[K+].[O-]c1c(I)c2c(cc1I)C1(OC(=O)c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1c(O2)c(I)c([O-])c(I)c1
• Canonical SMILES: [O-]c1c(I)cc2c(c1I)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1I)[O-])I.[K+].[K+]
• InChI: InChI=1S/C20H4Cl4I4O5.2K/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;;/q;2*+1/p-2
• InChIKey: VQHHOXOLUXRQFQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)
• IUPAC Traditional name: dipotassium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)
• Synonyms: Acid Red 94; C.I. 45440; ROSE BENGAL

Database IDs

• CAS Number: 632-69-9
• EC Number: 211-183-3
• PubChem SID: 162094222
• PubChem CID: 71553

CALCULATED PROPERTIES

• Acid pKa: 6.4986353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.970146
• LogD (pH = 7.4): 8.645218
• Log P: 10.0123
• Molar Refractivity: 184.9899 cm^3
• Polarizability: 63.55118 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LM5920000

Product Information

• Purity: Dye Content ~90%

DETAILS

MP Biomedicals - 02195491

Dye Content: ~ 90%
Fluorescent probe for determining NAD binding sites of alcohol dehydrogenase.

REFERENCES

• Biochemistry , 6 : 3510, (1967).