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

• ChemBase ID: 114831
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(n(c(=O)cc1)C)CCCC2O
• Canonical SMILES: Cn1c2CCCC(c2ccc1=O)O
• InChI: InChI=1S/C10H13NO2/c1-11-8-3-2-4-9(12)7(8)5-6-10(11)13/h5-6,9,12H,2-4H2,1H3
• InChIKey: IQTDHGASDWSMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692076
• PubChem SID: 162099776
• PubChem CID: 44891521

CALCULATED PROPERTIES

• Acid pKa: 14.517428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.041473966
• LogD (pH = 7.4): -0.041473996
• Log P: -0.041473962
• Molar Refractivity: 51.8814 cm^3
• Polarizability: 19.042454 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.787

Product Information

• Purity: 95+%