octahydroindolizin-7-one

• ChemBase ID: 238659
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N12C(CC(=O)CC1)CCC2
• Canonical SMILES: O=C1CCN2C(C1)CCC2
• InChI: InChI=1S/C8H13NO/c10-8-3-5-9-4-1-2-7(9)6-8/h7H,1-6H2
• InChIKey: CQTKSBAHMPWPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroindolizin-7-one
• IUPAC Traditional name: hexahydro-1H-indolizin-7-one
• Synonyms: octahydroindolizin-7-one

Database IDs

• MDL Number: MFCD17013152
• PubChem SID: 164294569
• PubChem CID: 11240524

CALCULATED PROPERTIES

• Acid pKa: 17.885487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7945945
• LogD (pH = 7.4): -1.7034552
• Log P: 0.6386973
• Molar Refractivity: 39.6747 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%