octahydropyrrolo[1,2-a]piperazin-1-one

• ChemBase ID: 273310
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C1(=O)C2N(CCN1)CCC2
• Canonical SMILES: O=C1NCCN2C1CCC2
• InChI: InChI=1S/C7H12N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h6H,1-5H2,(H,8,10)
• InChIKey: JBIHMFNMKHDTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropyrrolo[1,2-a]piperazin-1-one
• IUPAC Traditional name: hexahydro-2H-pyrrolo[1,2-a]piperazin-1-one
• Synonyms: octahydropyrrolo[1,2-a]piperazin-1-one

Database IDs

• MDL Number: MFCD00601658
• PubChem SID: 164329220
• PubChem CID: 658991

CALCULATED PROPERTIES

• Acid pKa: 14.415262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3293662
• LogD (pH = 7.4): -1.5752286
• Log P: -0.46888497
• Molar Refractivity: 38.1089 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.114

Product Information

• Purity: 95%