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

• ChemBase ID: 261544
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: N1(C(=O)NCC1=O)CCCCl
• Canonical SMILES: ClCCCN1C(=O)CNC1=O
• InChI: InChI=1S/C6H9ClN2O2/c7-2-1-3-9-5(10)4-8-6(9)11/h1-4H2,(H,8,11)
• InChIKey: HIUOJUFJNQGWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733521
• PubChem SID: 164317454
• PubChem CID: 10631128

CALCULATED PROPERTIES

• Acid pKa: 11.449819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5020953
• LogD (pH = 7.4): -0.5021331
• Log P: -0.5020948
• Molar Refractivity: 40.1515 cm^3
• Polarizability: 15.466169 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%