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

• ChemBase ID: 812453
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1c(c2c(cc1)CCC(=O)N2)O
• Canonical SMILES: O=C1CCc2c(N1)c(O)ccc2
• InChI: InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12)
• InChIKey: UDKMDIKMJWOSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 8-hydroxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 8-HYDROXY-3,4-DIHYDRO-2-QUINOLINONE

Database IDs

• CAS Number: 52749-50-5

CALCULATED PROPERTIES

• Acid pKa: 8.726236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2127974
• LogD (pH = 7.4): 1.1931667
• Log P: 1.2130536
• Molar Refractivity: 46.1668 cm^3
• Polarizability: 16.930624 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%