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

• ChemBase ID: 813942
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1C(=O)c2c(CC1)cc(cn2)O
• Canonical SMILES: Oc1cc2CCCC(=O)c2nc1
• InChI: InChI=1S/C9H9NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h4-5,11H,1-3H2
• InChIKey: YGWFHIGZOPMARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 3-hydroxy-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 3-hydroxy-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 1196153-30-6

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.0568304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1336852
• LogD (pH = 7.4): 0.6594499
• Log P: 1.1457373
• Molar Refractivity: 43.7787 cm^3
• Polarizability: 16.74089 Å^3
• Polar Surface Area: 50.19 Å^2

PROPERTIES

Product Information

• Purity: 98%