1-benzyl-5,5-dimethylimidazolidin-2-one

• ChemBase ID: 66026
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)NCC1(C)C)Cc1ccccc1
• Canonical SMILES: O=C1NCC(N1Cc1ccccc1)(C)C
• InChI: InChI=1S/C12H16N2O/c1-12(2)9-13-11(15)14(12)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,15)
• InChIKey: XSKHLLQHJQAERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5,5-dimethylimidazolidin-2-one
• IUPAC Traditional name: 1-benzyl-5,5-dimethylimidazolidin-2-one
• Synonyms: 1-Benzyl-5,5-dimethylimidazolidin-2-one

Database IDs

• MDL Number: MFCD22126126
• PubChem SID: 162031765
• PubChem CID: 66545131

CALCULATED PROPERTIES

• Acid pKa: 14.275526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5572941
• LogD (pH = 7.4): 1.5572941
• Log P: 1.5572942
• Molar Refractivity: 59.5333 cm^3
• Polarizability: 22.988468 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 146 °C; 142-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%