octahydroindolizin-2-one

• ChemBase ID: 243538
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N12C(CC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC2N(C1)CCCC2
• InChI: InChI=1S/C8H13NO/c10-8-5-7-3-1-2-4-9(7)6-8/h7H,1-6H2
• InChIKey: GNBXSXWCRFYWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroindolizin-2-one
• IUPAC Traditional name: hexahydro-1H-indolizin-2-one
• Synonyms: octahydroindolizin-2-one

Database IDs

• MDL Number: MFCD22578695
• PubChem SID: 164299448
• PubChem CID: 18372322

CALCULATED PROPERTIES

• Acid pKa: 17.848076
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1289595
• LogD (pH = 7.4): 0.50151676
• Log P: 0.8462533
• Molar Refractivity: 39.5763 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): 1.055

Product Information

• Purity: 95%