disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate

• ChemBase ID: 295829
• Molecular Formular: C26H18N2Na2O6S2
• Molecular Mass: 564.54046
• Monoisotopic Mass: 564.04016687
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1cc(nc2c1ccc1c2nc(cc1c1ccc(cc1)S(=O)(=O)[O-])C)C.[Na+].[Na+]
• Canonical SMILES: Cc1cc(c2ccc(cc2)S(=O)(=O)[O-])c2c(n1)c1nc(C)cc(c1cc2)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C26H20N2O6S2.2Na/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: CNUVEAGSJLUJCX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
• Synonyms: Bathocuproin sulfonate; 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline disulfonic acid disodium salt; Bathocuproin sulfonate disodium salt hydrate; 2,9-二甲基-4,7-二苯基-1,10-菲啰啉磺酸二钠盐

Database IDs

• CAS Number: 52698-84-7
• EC Number: 258-111-7
• MDL Number: MFCD03012947
• Beilstein Number: 9033637
• PubChem SID: 180681360
• PubChem CID: 170299

CALCULATED PROPERTIES

• Acid pKa: -2.0212183
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.73316246
• LogD (pH = 7.4): -0.5488124
• Log P: -1.0107857
• Molar Refractivity: 132.3576 cm^3
• Polarizability: 57.966915 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

• TSCA Listed: 是

Product Information

• Purity: 97%

REFERENCES

• Reagent for copper: Clin. Chim. Acta, 3, 328 (1958).