(6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol

• ChemBase ID: 118838
• Molecular Formular: C17H12BrClFNO2
• Molecular Mass: 396.6380832
• Monoisotopic Mass: 394.97239653
• SMILES: c1(c(nc2c(c1)cc(cc2)Br)OC)C(c1cc(c(cc1)F)Cl)O
• Canonical SMILES: COc1nc2ccc(cc2cc1C(c1ccc(c(c1)Cl)F)O)Br
• InChI: InChI=1S/C17H12BrClFNO2/c1-23-17-12(7-10-6-11(18)3-5-15(10)21-17)16(22)9-2-4-14(20)13(19)8-9/h2-8,16,22H,1H3
• InChIKey: XMPAREHMHYGKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol
• IUPAC Traditional name: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol
• Synonyms: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol

Database IDs

• MDL Number: MFCD14584908
• PubChem SID: 162102827
• PubChem CID: 45505683

CALCULATED PROPERTIES

• Acid pKa: 13.152449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1000624
• LogD (pH = 7.4): 5.1000752
• Log P: 5.100076
• Molar Refractivity: 90.4987 cm^3
• Polarizability: 35.853752 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.506

Product Information

• Purity: 95+%