4-(4,8-dichloro-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 311215
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)Cl)cccc2Cl
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cccc2Cl
• InChI: InChI=1S/C14H13Cl2NO/c1-8(18)6-7-10-9(2)17-14-11(13(10)16)4-3-5-12(14)15/h3-5H,6-7H2,1-2H3
• InChIKey: MOKWWJGOBBVWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,8-dichloro-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4,8-dichloro-2-methylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4,8-dichloro-2-methylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 64375-69-5
• MDL Number: MFCD00484450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.88196
• LogD (pH = 7.4): 3.8822982
• Log P: 3.8823025
• Molar Refractivity: 73.6401 cm^3
• Polarizability: 29.903622 Å^3
• Polar Surface Area: 29.96 Å^2