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

• ChemBase ID: 271940
• Molecular Formular: C13H13ClN2O4
• Molecular Mass: 296.70632
• Monoisotopic Mass: 296.05638459
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C13H13ClN2O4/c1-7-2-3-8(6-9(7)14)16-12(19)10(15-13(16)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,15,20)(H,17,18)
• InChIKey: POQHAHXDNRVJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13744132
• PubChem SID: 164327850
• PubChem CID: 43624659

CALCULATED PROPERTIES

• Acid pKa: 3.7738175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.03700669
• LogD (pH = 7.4): -1.5097181
• Log P: 1.7644937
• Molar Refractivity: 70.8507 cm^3
• Polarizability: 27.35241 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%