2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid

• ChemBase ID: 233915
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)NC(C1=O)(c1ccccc1)CC)CC(=O)O
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14N2O4/c1-2-13(9-6-4-3-5-7-9)11(18)15(8-10(16)17)12(19)14-13/h3-7H,2,8H2,1H3,(H,14,19)(H,16,17)
• InChIKey: ZKHNBYAHACZYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
• Synonyms: (4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid

Database IDs

• CAS Number: 730-79-0
• MDL Number: MFCD06655024
• PubChem SID: 164289825
• PubChem CID: 3752342

CALCULATED PROPERTIES

• Acid pKa: 3.781515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57689583
• LogD (pH = 7.4): -2.127736
• Log P: 1.1431566
• Molar Refractivity: 65.6226 cm^3
• Polarizability: 25.495626 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%