octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 11140
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N12C(CNCC2)CCC1
• Canonical SMILES: N1CCN2C(C1)CCC2
• InChI: InChI=1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2
• InChIKey: FTTATHOUSOIFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: octahydropyrrolo[1,2-a]piperazine
• Synonyms: octahydropyrrolo[1,2-a]pyrazine; octahydropyrrolo[1,2-a]piperazine; Octahydro-pyrrolo[1,2-a]pyrazine; Octahydropyrrolo[1,2-A]pyrazine; 1,4-Diazabicyclo[4.3.0]nonane

Database IDs

• CAS Number: 5654-83-1
• MDL Number: MFCD00082600
• PubChem SID: 160974447
• PubChem CID: 558578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3727372
• LogD (pH = 7.4): -2.934824
• Log P: 0.11980564
• Molar Refractivity: 37.9547 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%