octahydro-1H-quinolizin-1-one

• ChemBase ID: 243542
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N12C(C(=O)CCC1)CCCC2
• Canonical SMILES: O=C1CCCN2C1CCCC2
• InChI: InChI=1S/C9H15NO/c11-9-5-3-7-10-6-2-1-4-8(9)10/h8H,1-7H2
• InChIKey: PZYWKHHNKKNNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-quinolizin-1-one
• IUPAC Traditional name: octahydroquinolizin-1-one
• Synonyms: octahydro-1H-quinolizin-1-one

Database IDs

• MDL Number: MFCD09056749
• PubChem SID: 164299452
• PubChem CID: 12288038

CALCULATED PROPERTIES

• Acid pKa: 18.394278
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.081371
• LogD (pH = 7.4): 0.66833496
• Log P: 1.2871037
• Molar Refractivity: 44.4064 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%