1-(piperidin-4-yl)imidazolidin-2-one

• ChemBase ID: 112944
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: C1(=O)N(C2CCNCC2)CCN1
• Canonical SMILES: O=C1NCCN1C1CCNCC1
• InChI: InChI=1S/C8H15N3O/c12-8-10-5-6-11(8)7-1-3-9-4-2-7/h7,9H,1-6H2,(H,10,12)
• InChIKey: YMQKNCXIAQYUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-(piperidin-4-yl)imidazolidin-2-one
• Synonyms: 1-(piperidin-4-yl)imidazolidin-2-one; 1-piperidin-4-ylimidazolidin-2-one hydrocloride

Database IDs

• CAS Number: 52210-86-3
• MDL Number: MFCD09934392; MFCD12197271
• PubChem SID: 162098358
• PubChem CID: 13031757

CALCULATED PROPERTIES

• Acid pKa: 14.304738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4407334
• LogD (pH = 7.4): -3.755781
• Log P: -1.2205725
• Molar Refractivity: 46.0201 cm^3
• Polarizability: 17.894016 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C
• Partition Coefficient: -0.706

Product Information

• Purity: >95%; 95%
• Salt Data: HCl