2-hydroxy-8-methylquinoline-3-carbaldehyde

• ChemBase ID: 120384
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c(cc2c1c(ccc2)C)C=O)O
• Canonical SMILES: O=Cc1cc2cccc(c2nc1O)C
• InChI: InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-9(6-13)11(14)12-10(7)8/h2-6H,1H3,(H,12,14)
• InChIKey: XCBIQEWBCTWEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-8-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-8-methylquinoline-3-carbaldehyde
• Synonyms: 2-hydroxy-8-methylquinoline-3-carbaldehyde

Database IDs

• CAS Number: 101382-54-1
• MDL Number: MFCD02995894
• PubChem SID: 162214737
• PubChem CID: 788660

CALCULATED PROPERTIES

• Acid pKa: 10.741541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2977035
• LogD (pH = 7.4): 3.297521
• Log P: 3.2977164
• Molar Refractivity: 53.8989 cm^3
• Polarizability: 21.218552 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true