1-[2-(piperazin-1-yl)ethyl]imidazolidin-2-one

• ChemBase ID: 266469
• Molecular Formular: C9H18N4O
• Molecular Mass: 198.26542
• Monoisotopic Mass: 198.14806122
• SMILES: C1(=O)N(CCN2CCNCC2)CCN1
• Canonical SMILES: O=C1NCCN1CCN1CCNCC1
• InChI: InChI=1S/C9H18N4O/c14-9-11-3-6-13(9)8-7-12-4-1-10-2-5-12/h10H,1-8H2,(H,11,14)
• InChIKey: BUVFKQKYSDYXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-(piperazin-1-yl)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-(piperazin-1-yl)ethyl]imidazolidin-2-one

Database IDs

• MDL Number: MFCD00051428
• PubChem SID: 164322379
• PubChem CID: 14208333

CALCULATED PROPERTIES

• Acid pKa: 14.3554535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.531592
• LogD (pH = 7.4): -3.208075
• Log P: -1.3816144
• Molar Refractivity: 54.6382 cm^3
• Polarizability: 21.258732 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.078

Product Information

• Purity: 95%