bis(8-hydroxyquinolin-1-ium) sulfate

• ChemBase ID: 301919
• Molecular Formular: C18H16N2O6S
• Molecular Mass: 388.39444
• Monoisotopic Mass: 388.07290724
• SMILES: c1cc2ccc[nH+]c2c(c1)O.c1cc2ccc[nH+]c2c(c1)O.[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].Oc1cccc2c1[nH+]ccc2.Oc1cccc2c1[nH+]ccc2
• InChI: InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)
• InChIKey: YYVFXSYQSOZCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(8-hydroxyquinolin-1-ium) sulfate
• IUPAC Traditional name: bis(8-hydroxyquinolin-1-ium) sulfate
• Synonyms: 8-Hydroxyquinoline sulfate monohydrate; 8-羟基喹啉硫酸盐单水合物

Database IDs

• CAS Number: 207386-91-2
• EC Number: 205-137-1
• MDL Number: MFCD00149610
• Beilstein Number: 3760550

CALCULATED PROPERTIES

• Acid pKa: 9.3576975
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7469306
• LogD (pH = 7.4): 1.8207314
• Log P: 1.8273351
• Molar Refractivity: 43.4684 cm^3
• Polarizability: 17.840374 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179°C

Safety Information

• RTECS: VC8260000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 99%