6-bromo-2-methyl-3-(2-methylpropyl)quinolin-4-ol

• ChemBase ID: 195097
• Molecular Formular: C14H16BrNO
• Molecular Mass: 294.18694
• Monoisotopic Mass: 293.04152614
• SMILES: c1(c(c2c(nc1C)ccc(c2)Br)O)CC(C)C
• Canonical SMILES: CC(Cc1c(C)nc2c(c1O)cc(cc2)Br)C
• InChI: InChI=1S/C14H16BrNO/c1-8(2)6-11-9(3)16-13-5-4-10(15)7-12(13)14(11)17/h4-5,7-8H,6H2,1-3H3,(H,16,17)
• InChIKey: QPFJVXXVDNZUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-3-(2-methylpropyl)quinolin-4-ol
• IUPAC Traditional name: 6-bromo-2-methyl-3-(2-methylpropyl)quinolin-4-ol

Database IDs

• PubChem SID: 164251007
• PubChem CID: 907073

CALCULATED PROPERTIES

• Acid pKa: 10.943095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.416515
• LogD (pH = 7.4): 4.416907
• Log P: 4.4170356
• Molar Refractivity: 72.9663 cm^3
• Polarizability: 29.262981 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds