2-hydroxyquinoline-3-carbaldehyde

• ChemBase ID: 232991
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1c(c(cc2c1cccc2)C=O)O
• Canonical SMILES: O=Cc1cc2ccccc2nc1O
• InChI: InChI=1S/C10H7NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-6H,(H,11,13)
• InChIKey: VWHKEYXRRNSJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxyquinoline-3-carbaldehyde
• Synonyms: 2-hydroxyquinoline-3-carbaldehyde

Database IDs

• CAS Number: 91301-03-0
• MDL Number: MFCD00563443
• PubChem SID: 164288901
• PubChem CID: 589334

CALCULATED PROPERTIES

• Acid pKa: 10.404019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7842803
• LogD (pH = 7.4): 2.7838707
• Log P: 2.784295
• Molar Refractivity: 48.8577 cm^3
• Polarizability: 19.452242 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%; 98%