2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

• ChemBase ID: 232436
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: N1(C(=O)C(NC1=O)(c1ccccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NN1C(=O)NC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C12H12ClN3O3/c1-12(8-5-3-2-4-6-8)10(18)16(11(19)14-12)15-9(17)7-13/h2-6H,7H2,1H3,(H,14,19)(H,15,17)
• InChIKey: JXOPSLIUHKRPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• Synonyms: 2-Chloro-N-(4-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-acetamide

Database IDs

• MDL Number: MFCD04621550
• PubChem SID: 164288346
• PubChem CID: 3777620

CALCULATED PROPERTIES

• Acid pKa: 7.1710925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8587585
• LogD (pH = 7.4): 0.51309144
• Log P: 0.8668693
• Molar Refractivity: 67.7364 cm^3
• Polarizability: 26.223898 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%