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

• ChemBase ID: 274435
• Molecular Formular: C13H11N3O4
• Molecular Mass: 273.24414
• Monoisotopic Mass: 273.07495585
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1C(=O)NC(C1=O)CCC(=O)O
• InChI: InChI=1S/C13H11N3O4/c14-7-8-1-3-9(4-2-8)16-12(19)10(15-13(16)20)5-6-11(17)18/h1-4,10H,5-6H2,(H,15,20)(H,17,18)
• InChIKey: OXUKJHIOKIXKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13744133
• PubChem SID: 164330345
• PubChem CID: 43624660

CALCULATED PROPERTIES

• Acid pKa: 3.696534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2990316
• LogD (pH = 7.4): -2.8037434
• Log P: 0.50312376
• Molar Refractivity: 66.7263 cm^3
• Polarizability: 25.5188 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.892

Product Information

• Purity: 95%