4-(4-chloro-2,6-dimethylquinolin-3-yl)butan-2-one

• ChemBase ID: 311156
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c12c(c(c(nc1ccc(c2)C)C)CCC(=O)C)Cl
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cc(cc2)C
• InChI: InChI=1S/C15H16ClNO/c1-9-4-7-14-13(8-9)15(16)12(11(3)17-14)6-5-10(2)18/h4,7-8H,5-6H2,1-3H3
• InChIKey: JJTHOZONPXZBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2,6-dimethylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-chloro-2,6-dimethylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4-chloro-2,6-dimethylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 332150-25-1
• MDL Number: MFCD00484449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7757173
• LogD (pH = 7.4): 3.7914743
• Log P: 3.7916791
• Molar Refractivity: 73.8765 cm^3
• Polarizability: 29.790173 Å^3
• Polar Surface Area: 29.96 Å^2