hexahydro-1H-pyrrolizin-1-one

• ChemBase ID: 245099
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N12C(C(=O)CC1)CCC2
• Canonical SMILES: O=C1CCN2C1CCC2
• InChI: InChI=1S/C7H11NO/c9-7-3-5-8-4-1-2-6(7)8/h6H,1-5H2
• InChIKey: WYOIGGSUICKDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-pyrrolizin-1-one
• IUPAC Traditional name: hexahydropyrrolizin-1-one
• Synonyms: hexahydro-1H-pyrrolizin-1-one; HEXAHYDRO-PYRROLIZIN-1-ONE

Database IDs

• CAS Number: 14174-83-5
• MDL Number: MFCD06738685
• PubChem SID: 164301009
• PubChem CID: 189582

CALCULATED PROPERTIES

• Acid pKa: 17.463306
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0493985
• LogD (pH = 7.4): 0.37822908
• Log P: 0.55387384
• Molar Refractivity: 35.0504 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%; 98%