1-benzyl-3-(2-chloroacetyl)imidazolidin-2-one

• ChemBase ID: 253640
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(C(=O)N(CC1)Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H13ClN2O2/c13-8-11(16)15-7-6-14(12(15)17)9-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: NHQROFOGLWSTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-chloroacetyl)imidazolidin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-chloroacetyl)imidazolidin-2-one
• Synonyms: 1-benzyl-3-(chloroacetyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD09376375
• PubChem SID: 164309550
• PubChem CID: 16227944

CALCULATED PROPERTIES

• Acid pKa: 18.1826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3860946
• LogD (pH = 7.4): 1.3860946
• Log P: 1.3860946
• Molar Refractivity: 64.7954 cm^3
• Polarizability: 24.931423 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.023

Product Information

• Purity: 95%