5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 261067
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12c(nccc2)CCC(=O)C1
• Canonical SMILES: O=C1CCc2c(C1)cccn2
• InChI: InChI=1S/C9H9NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-2,5H,3-4,6H2
• InChIKey: YBUZBPXSUWAVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 7,8-dihydro-5H-quinolin-6-one
• Synonyms: 5,6,7,8-tetrahydroquinolin-6-one; 7,8-DIHYDRO-6(5H)-QUINOLINONE

Database IDs

• CAS Number: 27463-91-8
• MDL Number: MFCD06659761
• PubChem SID: 164316977
• PubChem CID: 12690754

CALCULATED PROPERTIES

• Acid pKa: 14.079823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8748784
• LogD (pH = 7.4): 0.9021656
• Log P: 0.90252584
• Molar Refractivity: 41.6009 cm^3
• Polarizability: 16.131662 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%; 98%