2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 251431
• Molecular Formular: C13H13ClN2O4
• Molecular Mass: 296.70632
• Monoisotopic Mass: 296.05638459
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)Cl)CC)CC(=O)O
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O4/c1-2-13(8-3-5-9(14)6-4-8)11(19)16(7-10(17)18)12(20)15-13/h3-6H,2,7H2,1H3,(H,15,20)(H,17,18)
• InChIKey: ZDNKACGOIRMGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13622404
• PubChem SID: 164307341
• PubChem CID: 43212599

CALCULATED PROPERTIES

• Acid pKa: 3.5826461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16490331
• LogD (pH = 7.4): -1.6026577
• Log P: 1.7472013
• Molar Refractivity: 70.4274 cm^3
• Polarizability: 27.434387 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%