octahydropyrrolo[1,2-a]piperazin-6-one

• ChemBase ID: 265998
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N12C(=O)CCC1CNCC2
• Canonical SMILES: O=C1CCC2N1CCNC2
• InChI: InChI=1S/C7H12N2O/c10-7-2-1-6-5-8-3-4-9(6)7/h6,8H,1-5H2
• InChIKey: BHFXPKPIPBNKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropyrrolo[1,2-a]piperazin-6-one
• IUPAC Traditional name: hexahydro-1H-pyrrolo[1,2-a]piperazin-6-one
• Synonyms: octahydropyrrolo[1,2-a]piperazin-6-one; Hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one

Database IDs

• CAS Number: 117810-52-3
• MDL Number: MFCD08752614
• PubChem SID: 164321908
• PubChem CID: 10820612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.215017
• LogD (pH = 7.4): -1.4857638
• Log P: -0.83209455
• Molar Refractivity: 37.5802 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

• Hydrophobicity(logP): -0.745

Product Information

• Purity: 95%; 95+%