4-(6-bromo-4-hydroxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 182567
• Molecular Formular: C14H14BrNO2
• Molecular Mass: 308.17046
• Monoisotopic Mass: 307.02079069
• SMILES: c12c(c(c(nc1ccc(c2)Br)C)CCC(=O)C)O
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)Br
• InChI: InChI=1S/C14H14BrNO2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5H2,1-2H3,(H,16,18)
• InChIKey: MFPMJFOSVSWBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(6-bromo-4-hydroxy-2-methylquinolin-3-yl)butan-2-one

Database IDs

• PubChem SID: 164238477
• PubChem CID: 838429

CALCULATED PROPERTIES

• Acid pKa: 10.031947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1391768
• LogD (pH = 7.4): 3.138403
• Log P: 3.1394005
• Molar Refractivity: 73.6342 cm^3
• Polarizability: 29.450428 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds