1-(8-hydroxyquinolin-5-yl)ethan-1-one

• ChemBase ID: 177263
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1cc(c2c(c1O)nccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c2c1cccn2)O
• InChI: InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3
• InChIKey: HZTCLDNADGMACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-hydroxyquinolin-5-yl)ethan-1-one
• IUPAC Traditional name: 5ACETYL8quinolinol
• Synonyms: 1-(8-Hydroxy-5-quinolinyl)-ethanone; 8-Hydroxy-5-quinolyl Methyl Ketone; 5-Acetyl-8-hydroxyquinoline; 5-Acetyl-8-quinolinol; 5-Acetyloxine; NSC 40901; NSC 523017; NSC 68447; Quinacetol

Database IDs

• CAS Number: 2598-31-4
• PubChem SID: 164233173
• PubChem CID: 95877

CALCULATED PROPERTIES

• Acid pKa: 7.4474344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3769627
• LogD (pH = 7.4): 1.108727
• Log P: 1.3849827
• Molar Refractivity: 52.363 cm^3
• Polarizability: 21.299042 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 110-112°C

Safety Information

• Storage Condition: Refrigerator