1-benzylimidazolidin-4-one

• ChemBase ID: 798493
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(CNC(=O)C1)Cc1ccccc1
• Canonical SMILES: O=C1NCN(C1)Cc1ccccc1
• InChI: InChI=1S/C10H12N2O/c13-10-7-12(8-11-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,13)
• InChIKey: KDSSDDTWCXOPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylimidazolidin-4-one
• IUPAC Traditional name: 1-benzylimidazolidin-4-one
• Synonyms: 1-benzylimidazolidin-4-one

Database IDs

• CAS Number: 114981-11-2

CALCULATED PROPERTIES

• Acid pKa: 12.205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7453534
• LogD (pH = 7.4): 0.7478967
• Log P: 0.74793535
• Molar Refractivity: 50.2447 cm^3
• Polarizability: 19.69636 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%