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

• ChemBase ID: 114832
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c12c(ccc(=O)n1C)C(CC(C2)(C)C)O
• Canonical SMILES: OC1CC(C)(C)Cc2c1ccc(=O)n2C
• InChI: InChI=1S/C12H17NO2/c1-12(2)6-9-8(10(14)7-12)4-5-11(15)13(9)3/h4-5,10,14H,6-7H2,1-3H3
• InChIKey: QFLLFDSFNOHPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692077
• PubChem SID: 162101272
• PubChem CID: 44116686

CALCULATED PROPERTIES

• Acid pKa: 14.500157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54559225
• LogD (pH = 7.4): 0.54559225
• Log P: 0.54559225
• Molar Refractivity: 60.9051 cm^3
• Polarizability: 22.719618 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Product Information

• Purity: 94%