8-oxo-5,6,7,8-tetrahydroquinoline-2-carbaldehyde

• ChemBase ID: 800551
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1C(=O)c2c(CC1)ccc(n2)C=O
• Canonical SMILES: O=Cc1ccc2c(n1)C(=O)CCC2
• InChI: InChI=1S/C10H9NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h4-6H,1-3H2
• InChIKey: HBNPRUUUAVSPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-5,6,7,8-tetrahydroquinoline-2-carbaldehyde
• IUPAC Traditional name: 8-oxo-6,7-dihydro-5H-quinoline-2-carbaldehyde
• Synonyms: 5,6,7,8-TETRAHYDRO-8-OXO-2-QUINOLINECARBOXALDEHYDE

Database IDs

• CAS Number: 238755-38-9

CALCULATED PROPERTIES

• Acid pKa: 15.429642
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8363328
• LogD (pH = 7.4): 1.8363478
• Log P: 1.836348
• Molar Refractivity: 47.9966 cm^3
• Polarizability: 18.033794 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%