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

• ChemBase ID: 802453
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1Cc2c(CC1=O)ccc(n2)O
• Canonical SMILES: O=C1CCc2c(C1)ccc(n2)O
• InChI: InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1,4H,2-3,5H2,(H,10,12)
• InChIKey: SKBSXYHEEPFNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 2-hydroxy-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 2-HYDROXY-5,6,7,8-TETRAHYDROQUINOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.1226635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1933606
• LogD (pH = 7.4): 1.193336
• Log P: 1.193418
• Molar Refractivity: 43.8953 cm^3
• Polarizability: 16.754843 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%