8-bromo-5-methoxyquinolin-4-ol

• ChemBase ID: 52814
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1cc(c2c(c1OC)c(ccn2)O)Br
• Canonical SMILES: COc1ccc(c2c1c(O)ccn2)Br
• InChI: InChI=1S/C10H8BrNO2/c1-14-8-3-2-6(11)10-9(8)7(13)4-5-12-10/h2-5H,1H3,(H,12,13)
• InChIKey: AJYLXPGUZHOYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-methoxyquinolin-4-ol
• IUPAC Traditional name: 8-bromo-5-methoxyquinolin-4-ol
• Synonyms: 8-Bromo-5-methoxyquinolin-4-ol

Database IDs

• CAS Number: 161405-28-3
• MDL Number: MFCD17011830
• PubChem SID: 162057577
• PubChem CID: 49757958

CALCULATED PROPERTIES

• Acid pKa: 10.668055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4382334
• LogD (pH = 7.4): 2.438184
• Log P: 2.4384165
• Molar Refractivity: 56.0462 cm^3
• Polarizability: 22.821741 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%