2-hydroxy-7-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 119074
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(c(cc2c1cc(cc2)OC)C=O)O
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-6H,1H3,(H,12,14)
• InChIKey: VUKFTGRTRKQOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-7-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-7-methoxyquinoline-3-carbaldehyde
• Synonyms: 2-hydroxy-7-methoxyquinoline-3-carbaldehyde

Database IDs

• CAS Number: 101382-55-2
• MDL Number: MFCD02986395
• PubChem SID: 162107304
• PubChem CID: 600262

CALCULATED PROPERTIES

• Acid pKa: 10.443907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.626597
• LogD (pH = 7.4): 2.6262364
• Log P: 2.6266239
• Molar Refractivity: 55.3209 cm^3
• Polarizability: 21.95848 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds