quinolin-8-ol; sulfuric acid

• ChemBase ID: 287028
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: Oc1c2ncccc2ccc1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Oc1cccc2c1nccc2
• InChI: InChI=1S/C9H7NO.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)
• InChIKey: MRUMAIRJPMUAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-8-ol; sulfuric acid
• IUPAC Traditional name: 8 hydroxyquinoline; sulfuric acid
• Synonyms: Quinolin-8-ol sulfate

Database IDs

• CAS Number: 134-31-6
• MDL Number: MFCD00013095
• PubChem SID: 180672559
• PubChem CID: 11507008

CALCULATED PROPERTIES

• Acid pKa: 9.3576975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7469306
• LogD (pH = 7.4): 1.8207314
• 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

Product Information

• Purity: 95+%