3-bromo-6-methoxyquinoline

• ChemBase ID: 288497
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: COc1ccc2ncc(Br)cc2c1
• Canonical SMILES: COc1ccc2c(c1)cc(cn2)Br
• InChI: InChI=1S/C10H8BrNO/c1-13-9-2-3-10-7(5-9)4-8(11)6-12-10/h2-6H,1H3
• InChIKey: QRVOHWUZAXJDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methoxyquinoline
• IUPAC Traditional name: 3-bromo-6-methoxyquinoline
• Synonyms: 3-Bromo-6-methoxyquinoline

Database IDs

• CAS Number: 14036-96-5
• MDL Number: MFCD09260428
• PubChem SID: 180674028
• PubChem CID: 14758587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.740958
• LogD (pH = 7.4): 2.7419689
• Log P: 2.7419817
• Molar Refractivity: 54.0653 cm^3
• Polarizability: 22.157797 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%