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

• ChemBase ID: 271821
• Molecular Formular: C12H10Cl2N2O4
• Molecular Mass: 317.1248
• Monoisotopic Mass: 316.00176217
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O4/c13-7-2-1-6(5-8(7)14)16-11(19)9(15-12(16)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,15,20)(H,17,18)
• InChIKey: UNBBFSPPPKOGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13744125
• PubChem SID: 164327731
• PubChem CID: 15581558

CALCULATED PROPERTIES

• Acid pKa: 3.5956123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044473175
• LogD (pH = 7.4): -1.4894494
• Log P: 1.855117
• Molar Refractivity: 70.6143 cm^3
• Polarizability: 27.598972 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%