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

• ChemBase ID: 815457
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1Cc2c(C(=O)C1)ccc(n2)O
• Canonical SMILES: Oc1ccc2c(n1)CCCC2=O
• InChI: InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h4-5H,1-3H2,(H,10,12)
• InChIKey: AUMQUQJTKCJMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-hydroxy-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2-hydroxy-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 15450-69-8

CALCULATED PROPERTIES

• Acid pKa: 9.5425415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2282169
• LogD (pH = 7.4): 1.2251844
• Log P: 1.2282604
• Molar Refractivity: 44.0404 cm^3
• Polarizability: 16.739044 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%