1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)ethan-1-one

• ChemBase ID: 61119
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(c(c2c(nc1O)ccc(c2)Cl)c1ccccc1)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c(c(n2)O)C(=O)C
• InChI: InChI=1S/C17H12ClNO2/c1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21/h2-9H,1H3,(H,19,21)
• InChIKey: AJBGMDVXSIBMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)ethanone
• Synonyms: 1-(6-Chloro-2-hydroxy-4-phenylquinolin-3-yl)-ethanone

Database IDs

• CAS Number: 58375-08-9
• MDL Number: MFCD00116018
• PubChem SID: 162026860
• PubChem CID: 678849

CALCULATED PROPERTIES

• Acid pKa: 11.882539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.880707
• LogD (pH = 7.4): 4.8806963
• Log P: 4.88071
• Molar Refractivity: 82.6175 cm^3
• Polarizability: 34.13674 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false