3-bromo-7-methoxyquinoline

• ChemBase ID: 294788
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: COc1cc2c(cc1)cc(Br)cn2
• Canonical SMILES: COc1ccc2c(c1)ncc(c2)Br
• InChI: InChI=1S/C10H8BrNO/c1-13-9-3-2-7-4-8(11)6-12-10(7)5-9/h2-6H,1H3
• InChIKey: BOTSUSKVHVRQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-methoxyquinoline
• IUPAC Traditional name: 3-bromo-7-methoxyquinoline
• Synonyms: 3-Bromo-7-methoxyquinoline

Database IDs

• CAS Number: 959121-99-4
• MDL Number: MFCD11877932
• PubChem SID: 180680319
• PubChem CID: 18788548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.740278
• LogD (pH = 7.4): 2.7419603
• Log P: 2.7419817
• Molar Refractivity: 54.0653 cm^3
• Polarizability: 22.157492 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%