3-benzyl-6-bromo-2-methoxyquinoline

• ChemBase ID: 289351
• Molecular Formular: C17H14BrNO
• Molecular Mass: 328.20316
• Monoisotopic Mass: 327.02587607
• SMILES: COc1nc2c(cc(Br)cc2)cc1Cc1ccccc1
• Canonical SMILES: COc1nc2ccc(cc2cc1Cc1ccccc1)Br
• InChI: InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3
• InChIKey: WMFHVNYOCKTDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-bromo-2-methoxyquinoline
• IUPAC Traditional name: 3-benzyl-6-bromo-2-methoxyquinoline
• Synonyms: 3-Benzyl-6-bromo-2-methoxyquinoline

Database IDs

• CAS Number: 654655-69-3
• PubChem SID: 180674882
• PubChem CID: 11667032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4281583
• LogD (pH = 7.4): 5.4282327
• Log P: 5.4282336
• Molar Refractivity: 84.116 cm^3
• Polarizability: 33.465363 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%