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

• ChemBase ID: 16829
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: N1(C(=O)NCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCNC1=O
• InChI: InChI=1S/C5H7ClN2O2/c6-3-4(9)8-2-1-7-5(8)10/h1-3H2,(H,7,10)
• InChIKey: GZQIJKIKCCPGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-chloroacetyl)imidazolidin-2-one
• Synonyms: 1-(2-Chloro-acetyl)-imidazolidin-2-one; 1-(2-chloroacetyl)imidazolidin-2-one; 1-(chloroacetyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD06363490
• PubChem SID: 160980136
• PubChem CID: 1087836

CALCULATED PROPERTIES

• Acid pKa: 12.087528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5620547
• LogD (pH = 7.4): -0.5620634
• Log P: -0.5620546
• Molar Refractivity: 35.2861 cm^3
• Polarizability: 13.665164 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.883

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%