1-(2-chloropropanoyl)imidazolidin-2-one

• ChemBase ID: 250251
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: N1(C(=O)NCC1)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)N1CCNC1=O)Cl
• InChI: InChI=1S/C6H9ClN2O2/c1-4(7)5(10)9-3-2-8-6(9)11/h4H,2-3H2,1H3,(H,8,11)
• InChIKey: BHXYGXVFGPOPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-chloropropanoyl)imidazolidin-2-one
• Synonyms: 1-(2-chloropropanoyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD07343890
• PubChem SID: 164306161
• PubChem CID: 16226733

CALCULATED PROPERTIES

• Acid pKa: 12.262397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.00670961
• LogD (pH = 7.4): 0.0067037903
• Log P: 0.006709684
• Molar Refractivity: 39.78 cm^3
• Polarizability: 15.469592 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): -0.354

Product Information

• Purity: 95%