5-hydroxy-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 114829
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12c([nH]c(=O)cc1)CCCC2O
• Canonical SMILES: OC1CCCc2c1ccc(=O)[nH]2
• InChI: InChI=1S/C9H11NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h4-5,8,11H,1-3H2,(H,10,12)
• InChIKey: ZVFNZWIIQXHQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692074
• PubChem SID: 162100307
• PubChem CID: 44891519

CALCULATED PROPERTIES

• Acid pKa: 11.031807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26515117
• LogD (pH = 7.4): -0.26523983
• Log P: -0.26515004
• Molar Refractivity: 46.9847 cm^3
• Polarizability: 17.206179 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.755

Product Information

• Purity: 95+%