1-[2-(1,3-dioxolan-2-yl)ethyl]piperazine

• ChemBase ID: 74377
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: O1CCOC1CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCC1OCCO1
• InChI: InChI=1S/C9H18N2O2/c1(9-12-7-8-13-9)4-11-5-2-10-3-6-11/h9-10H,1-8H2
• InChIKey: ZRYJPBASNVAHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
• Synonyms: 2-[2-(Piperazin-1-yl)-ethyl]-1,3-dioxolan

Database IDs

• MDL Number: MFCD03412119
• PubChem SID: 162039296
• PubChem CID: 2760435

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3384821
• LogD (pH = 7.4): -1.9819168
• Log P: -0.015053662
• Molar Refractivity: 50.0509 cm^3
• Polarizability: 20.293 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant