6-bromo-4-methoxyquinoline

• ChemBase ID: 77860
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1c2ccc(cc2c(cc1)OC)Br
• Canonical SMILES: COc1ccnc2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO/c1-13-10-4-5-12-9-3-2-7(11)6-8(9)10/h2-6H,1H3
• InChIKey: AWLGLUBASOBKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methoxyquinoline
• IUPAC Traditional name: 6-bromo-4-methoxyquinoline
• Synonyms: 6-Bromo-4-methoxyquinoline

Database IDs

• CAS Number: 874792-20-8
• MDL Number: MFCD04036192
• PubChem SID: 162104339
• PubChem CID: 45790929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6342485
• LogD (pH = 7.4): 2.7404246
• Log P: 2.7419817
• Molar Refractivity: 54.0653 cm^3
• Polarizability: 22.154196 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%