6-oxo-5,6,7,8-tetrahydroquinoline-3-carbaldehyde

• ChemBase ID: 802461
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1Cc2c(CC1=O)cc(cn2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)CC(=O)CC2
• InChI: InChI=1S/C10H9NO2/c12-6-7-3-8-4-9(13)1-2-10(8)11-5-7/h3,5-6H,1-2,4H2
• InChIKey: TZKVSEHBQGMUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-5,6,7,8-tetrahydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-oxo-7,8-dihydro-5H-quinoline-3-carbaldehyde
• Synonyms: 6-OXO-5,6,7,8-TETRAHYDROQUINOLINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 13.261471
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.613377
• LogD (pH = 7.4): 0.61500674
• Log P: 0.6150282
• Molar Refractivity: 48.1849 cm^3
• Polarizability: 18.04026 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%