7-hydroxy-2,5,5,7-tetramethyl-3,5,6,7-tetrahydroindolizin-3-one

• ChemBase ID: 304476
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N12C(=CC(CC1(C)C)(C)O)C=C(C2=O)C
• Canonical SMILES: CC1=CC2=CC(CC(N2C1=O)(C)C)(C)O
• InChI: InChI=1S/C12H17NO2/c1-8-5-9-6-12(4,15)7-11(2,3)13(9)10(8)14/h5-6,15H,7H2,1-4H3
• InChIKey: UATNPBVXKGDSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,5,5,7-tetramethyl-3,5,6,7-tetrahydroindolizin-3-one
• IUPAC Traditional name: 7-hydroxy-2,5,5,7-tetramethyl-6H-indolizin-3-one
• Synonyms: Tetraacetonamine A

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.557857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44534808
• LogD (pH = 7.4): 0.44534805
• Log P: 0.44534808
• Molar Refractivity: 60.9237 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

• Apperance: Oil