octahydroindolizin-1-one

• ChemBase ID: 263080
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N12C(C(=O)CC1)CCCC2
• Canonical SMILES: O=C1CCN2C1CCCC2
• InChI: InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2
• InChIKey: GSQLNIVPNDDIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroindolizin-1-one
• IUPAC Traditional name: 1-ketooctahydroindolizine
• Synonyms: octahydroindolizin-1-one

Database IDs

• MDL Number: MFCD13195962
• PubChem SID: 164318990
• PubChem CID: 13818687

CALCULATED PROPERTIES

• Acid pKa: 17.477854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9926443
• LogD (pH = 7.4): 0.6445714
• Log P: 0.9984425
• Molar Refractivity: 39.6514 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%