4-hydroxy-2,3,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 289959
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: OC1=C2CCCCC2=NC(=O)C1
• Canonical SMILES: O=C1CC(=C2C(=N1)CCCC2)O
• InChI: InChI=1S/C9H11NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h11H,1-5H2
• InChIKey: MMGGEQFTLRQTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-5,6,7,8-tetrahydro-3H-quinolin-2-one
• Synonyms: 4-Hydroxy-5,6,7,8-tetrahydroquinolin-2(1H)-one

Database IDs

• CAS Number: 56517-59-0
• PubChem SID: 180675490
• PubChem CID: 73994930

CALCULATED PROPERTIES

• Acid pKa: 5.1105003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.014741714
• LogD (pH = 7.4): -1.687646
• Log P: 0.55212915
• Molar Refractivity: 45.2368 cm^3
• Polarizability: 17.04384 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%