3-(2-chloroethyl)imidazolidine-2,4-dione

• ChemBase ID: 270761
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: N1(C(=O)NCC1=O)CCCl
• Canonical SMILES: ClCCN1C(=O)CNC1=O
• InChI: InChI=1S/C5H7ClN2O2/c6-1-2-8-4(9)3-7-5(8)10/h1-3H2,(H,7,10)
• InChIKey: MYTSAKIZDHFOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-chloroethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-chloroethyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00099335
• PubChem SID: 164326671
• PubChem CID: 298084

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.902439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56205624
• LogD (pH = 7.4): -0.5621895
• Log P: -0.5620546
• Molar Refractivity: 35.2861 cm^3
• Polarizability: 13.663007 Å^3
• Polar Surface Area: 49.41 Å^2

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%