disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate

• ChemBase ID: 102256
• Molecular Formular: C26H18N2Na2O6S2
• Molecular Mass: 564.54046
• Monoisotopic Mass: 564.04016687
• SMILES: [Na+].[Na+].Cc1nc2c3nc(C)c(c(c4ccccc4)c3ccc2c(c2ccccc2)c1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1nc2c3nc(C)c(c(c3ccc2c(c1S(=O)(=O)[O-])c1ccccc1)c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: RNGKZLRAVYPLJC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
• IUPAC Traditional name: dipotassium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
• Synonyms: 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonate disodium salt; Disodium bathocuproinedisulfonate; BATHOCUPROINE DISULFONIC ACID DISODIUM SALT

Database IDs

• CAS Number: 52698-84-7
• EC Number: 258-111-7
• PubChem SID: 162088420
• PubChem CID: 15678335

CALCULATED PROPERTIES

• Acid pKa: -4.159464
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.61104506
• LogD (pH = 7.4): -0.5461815
• Log P: -1.4967974
• Molar Refractivity: 132.3576 cm^3
• Polarizability: 57.98328 Å^3
• Polar Surface Area: 140.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

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

DETAILS

MP Biomedicals - 02100868

Disodium Salt
Crystalline
Pale yellow crystals. Used as a stain for proteins in polyacrylamide gels^1 ; for determination of iron^2 and copper^3 ; and uric acid by automated procedures.

REFERENCES

• Graham, G., et al., Anal. Biochem. , 11 : 88, 434, (1978)
• Landers, J.U. and Zak, B., Am. J. Clin. Pathol. , 29 : 590, (1958)
• Clin. Chim. Acta , 3 : 328, (1958).