2-hydroxyquinolin-8-yl acetate

• ChemBase ID: 263914
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c2c(OC(=O)C)cccc2ccc1O
• Canonical SMILES: CC(=O)Oc1cccc2c1nc(O)cc2
• InChI: InChI=1S/C11H9NO3/c1-7(13)15-9-4-2-3-8-5-6-10(14)12-11(8)9/h2-6H,1H3,(H,12,14)
• InChIKey: UTMRKCQYCLEKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyquinolin-8-yl acetate
• IUPAC Traditional name: 2-hydroxyquinolin-8-yl acetate
• Synonyms: 2-hydroxyquinolin-8-yl acetate

Database IDs

• MDL Number: MFCD00169013
• PubChem SID: 164319824
• PubChem CID: 268240

CALCULATED PROPERTIES

• Acid pKa: 11.942297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0290525
• LogD (pH = 7.4): 2.0290413
• Log P: 2.0290537
• Molar Refractivity: 53.4061 cm^3
• Polarizability: 21.975563 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%