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

• ChemBase ID: 114830
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(ccc(=O)[nH]1)C(CC(C2)(C)C)O
• Canonical SMILES: OC1CC(C)(C)Cc2c1ccc(=O)[nH]2
• InChI: InChI=1S/C11H15NO2/c1-11(2)5-8-7(9(13)6-11)3-4-10(14)12-8/h3-4,9,13H,5-6H2,1-2H3,(H,12,14)
• InChIKey: YWZOUYALDBARIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692075
• PubChem SID: 162099775
• PubChem CID: 44891520

CALCULATED PROPERTIES

• Acid pKa: 11.0242605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32191503
• LogD (pH = 7.4): 0.3218248
• Log P: 0.3219162
• Molar Refractivity: 56.0084 cm^3
• Polarizability: 20.880384 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.512

Product Information

• Purity: 95+%