1-benzylimidazolidin-2-one

• ChemBase ID: 58965
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)N(CC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN1Cc1ccccc1
• InChI: InChI=1S/C10H12N2O/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,13)
• InChIKey: IXNSPEIJKZNYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylimidazolidin-2-one
• IUPAC Traditional name: 1-benzylimidazolidin-2-one
• Synonyms: 1-Benzylimidazolidin-2-one; 1-Benzyl-2-imidazolidinone; 1-(Phenylmethyl)-2-imidazolidinone; 1-benzyl-2-imidazolidinone

Database IDs

• CAS Number: 2385-38-8
• MDL Number: MFCD03830183
• PubChem SID: 162063728
• PubChem CID: 231403

CALCULATED PROPERTIES

• Acid pKa: 14.186251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8601425
• LogD (pH = 7.4): 0.86014247
• Log P: 0.8601425
• Molar Refractivity: 50.4763 cm^3
• Polarizability: 19.304596 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false