5-bromo-2-chloro-6-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 805243
• Molecular Formular: C11H7BrClNO2
• Molecular Mass: 300.53578
• Monoisotopic Mass: 298.93486815
• SMILES: c1cc2c(c(c1OC)Br)cc(c(n2)Cl)C=O
• Canonical SMILES: COc1ccc2c(c1Br)cc(c(n2)Cl)C=O
• InChI: InChI=1S/C11H7BrClNO2/c1-16-9-3-2-8-7(10(9)12)4-6(5-15)11(13)14-8/h2-5H,1H3
• InChIKey: SYZKHZMASSSNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-chloro-6-methoxyquinoline-3-carbaldehyde
• Synonyms: 5-BROMO-2-CHLORO-6-METHOXYQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 136812-26-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2787058
• LogD (pH = 7.4): 3.278706
• Log P: 3.278706
• Molar Refractivity: 66.5154 cm^3
• Polarizability: 26.124914 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%