potassium quinolin-8-ol hydrogen sulfate

• ChemBase ID: 90215
• Molecular Formular: C9H8KNO5S
• Molecular Mass: 281.32682
• Monoisotopic Mass: 280.97602504
• SMILES: [O-]S(=O)(=O)O.n1c2c(ccc1)cccc2O.[K+]
• Canonical SMILES: [O-]S(=O)(=O)O.Oc1cccc2c1nccc2.[K+]
• InChI: InChI=1S/C9H7NO.K.H2O4S/c11-8-5-1-3-7-4-2-6-10-9(7)8;;1-5(2,3)4/h1-6,11H;;(H2,1,2,3,4)/q;+1;/p-1
• InChIKey: KIKXRVWUVJHGSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium quinolin-8-ol hydrogen sulfate
• IUPAC Traditional name: potassium ion 8 hydroxyquinoline hydrogensulfate
• Synonyms: 8-Hydroxyquinoline potassium sulphate; Potassium hydrogen sulphate - quinolin-8-ol (1:2); 8-Hydroxyquinoline sulphate (2:1) monopotassium salt

Database IDs

• CAS Number: 15077-57-3
• PubChem SID: 162077053
• PubChem CID: 23662775

CALCULATED PROPERTIES

• Acid pKa: 9.357015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8162123
• LogD (pH = 7.4): 1.8223643
• Log P: 1.8273351
• Molar Refractivity: 41.9602 cm^3
• Polarizability: 17.599808 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant