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

• ChemBase ID: 63163
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12ncccc1C(=O)CCC2
• Canonical SMILES: O=C1CCCc2c1cccn2
• InChI: InChI=1S/C9H9NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6H,1,4-5H2
• InChIKey: YHHBKPWMEXGLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 7,8-dihydro-6H-quinolin-5-one
• Synonyms: 7,8-Dihydro-5(6H)-Quinolinone; 5,6,7,8-TETRAHYDROQUINOLINONE-5; 5,6,7,8-tetrahydroquinolin-5-one; 5-Oxo-5,6,7,8-tetrahydroquinoline; 5,6,7,8-Tetrahydroquinolin-5-one; 7,8-Dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 53400-41-2
• MDL Number: MFCD02181161
• PubChem SID: 162028902
• PubChem CID: 3016811

CALCULATED PROPERTIES

• Acid pKa: 15.917702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9347951
• LogD (pH = 7.4): 0.9373357
• Log P: 0.9373682
• Molar Refractivity: 41.746 cm^3
• Polarizability: 16.115644 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%