(4,4,5,5-2H4)imidazolidin-2-one

• ChemBase ID: 168553
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: C1NC(=O)NC1
• Canonical SMILES: O=C1NCCN1
• InChI: InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
• InChIKey: YAMHXTCMCPHKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4,5,5-^2H₄)imidazolidin-2-one
• IUPAC Traditional name: (4,4,5,5-^2H₄)imidazolidin-2-one
• Synonyms: 2-Imidazolidinone-4,4,5,5-d4; Ethylene Urea-d4

Database IDs

• CAS Number: 62740-68-5
• PubChem SID: 162262685
• PubChem CID: 45039203

CALCULATED PROPERTIES

• Acid pKa: 13.803467
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0880067
• LogD (pH = 7.4): -1.0880069
• Log P: -1.0880066
• Molar Refractivity: 20.967 cm^3
• Polarizability: 7.9406204 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid