3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 271992
• Molecular Formular: C12H11ClN2O4
• Molecular Mass: 282.67974
• Monoisotopic Mass: 282.04073452
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(18)9(14-12(15)19)5-6-10(16)17/h1-4,9H,5-6H2,(H,14,19)(H,16,17)
• InChIKey: DNDZJFLKBPWFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• Synonyms: 3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD12691256
• PubChem SID: 164327902
• PubChem CID: 15581557

CALCULATED PROPERTIES

• Acid pKa: 3.7468097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50250816
• LogD (pH = 7.4): -2.0349329
• Log P: 1.2510723
• Molar Refractivity: 65.8095 cm^3
• Polarizability: 25.60449 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%