disodium 8-hydroxy-7-[2-(6-sulfonatonaphthalen-2-yl)diazen-1-yl]quinoline-5-sulfonate

• ChemBase ID: 104402
• Molecular Formular: C19H11N3Na2O7S2
• Molecular Mass: 503.41608
• Monoisotopic Mass: 502.98338027
• SMILES: [Na+].[Na+].Oc1c(cc(c2cccnc12)S(=O)(=O)[O-])/N=N/c1ccc2cc(ccc2c1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc3c(c2)ccc(c3)S(=O)(=O)[O-])cc(c2c1nccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: IFVGQKHFUZRWNA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 8-hydroxy-7-[2-(6-sulfonatonaphthalen-2-yl)diazen-1-yl]quinoline-5-sulfonate
• IUPAC Traditional name: dipotassium 8-hydroxy-7-[2-(6-sulfonatonaphthalen-2-yl)diazen-1-yl]quinoline-5-sulfonate
• Synonyms: Naphthylazoxine 6S; 8-Hydroxy-7-[6-sulfo-2-naphthylazo]-5-quinolinesulfonic acid disodium salt; NAPHTHYLAZOXINE S

Database IDs

• CAS Number: 56932-43-5
• EC Number: 260-449-5
• PubChem SID: 162091535
• PubChem CID: 5484180

CALCULATED PROPERTIES

• Acid pKa: -4.036651
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -1.1683913
• LogD (pH = 7.4): -1.1684381
• Log P: -1.0094559
• Molar Refractivity: 111.731 cm^3
• Polarizability: 45.305016 Å^3
• Polar Surface Area: 172.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~50%

DETAILS

MP Biomedicals - 02155795

(Naphthylazoxine 6S; 8-Hydroxy-7-[6-sulfo-2-naphthylazo]-5- quinolinesulfonic acid disodium salt) Dye content: ~ 50%