3-(3-chloropropyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 257234
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCCCl
• Canonical SMILES: ClCCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C8H13ClN2O2/c1-8(2)6(12)11(5-3-4-9)7(13)10-8/h3-5H2,1-2H3,(H,10,13)
• InChIKey: LCZJREYWIOXGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloropropyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(3-chloropropyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(3-chloropropyl)-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09807924
• PubChem SID: 164313144
• PubChem CID: 10655825

CALCULATED PROPERTIES

• Acid pKa: 11.025506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49943402
• LogD (pH = 7.4): 0.49933362
• Log P: 0.4994353
• Molar Refractivity: 49.3587 cm^3
• Polarizability: 19.092535 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%