3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid

• ChemBase ID: 18856
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1C(=O)C(NC1=O)(CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCC1(NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O4/c15-9(16)6-7-12(8-4-2-1-3-5-8)10(17)13-11(18)14-12/h1-5H,6-7H2,(H,15,16)(H2,13,14,17,18)
• InChIKey: RUWPCCQWDIAGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
• Synonyms: 3-(2,5-Dioxo-4-phenyl-imidazolidin-4-yl)-propionic acid; 3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid

Database IDs

• CAS Number: 30741-72-1; 6939-92-0
• MDL Number: MFCD08445744
• PubChem SID: 160982163
• PubChem CID: 236331

CALCULATED PROPERTIES

• Acid pKa: 4.140491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.80935436
• LogD (pH = 7.4): -2.5088718
• Log P: 0.5658241
• Molar Refractivity: 60.9077 cm^3
• Polarizability: 23.67039 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%