1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 816161
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1cc2c(cc1)C(=O)CCN2
• Canonical SMILES: O=C1CCNc2c1cccc2
• InChI: InChI=1S/C9H9NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-4,10H,5-6H2
• InChIKey: BUWPZNOVIHAWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2,3-DIHYDRO-1H-QUINOLIN-4-ONE

Database IDs

• CAS Number: 4295-36-7

CALCULATED PROPERTIES

• Acid pKa: 12.197343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5920131
• LogD (pH = 7.4): 1.5920067
• Log P: 1.5920132
• Molar Refractivity: 44.7949 cm^3
• Polarizability: 16.314041 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%