2,3-dihydro-1H-pyrrolizin-1-one

• ChemBase ID: 253284
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c12n(ccc2)CCC1=O
• Canonical SMILES: O=C1CCn2c1ccc2
• InChI: InChI=1S/C7H7NO/c9-7-3-5-8-4-1-2-6(7)8/h1-2,4H,3,5H2
• InChIKey: JXGLKOLYBRHCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-pyrrolizin-1-one
• IUPAC Traditional name: 2,3-dihydropyrrolizin-1-one
• Synonyms: 2,3-dihydro-1H-pyrrolizin-1-one

Database IDs

• CAS Number: 17266-64-7
• MDL Number: MFCD01860302
• PubChem SID: 164309194
• PubChem CID: 97347

CALCULATED PROPERTIES

• Acid pKa: 15.960075
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6927964
• LogD (pH = 7.4): 0.6927964
• Log P: 0.6927964
• Molar Refractivity: 34.1341 cm^3
• Polarizability: 12.886205 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%