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

• ChemBase ID: 11410
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)NC(C1=O)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC1NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O4/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)
• InChIKey: YITSTEXIMAEZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-1-phenylimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxo-1-phenylimidazolidin-4-yl)acetic acid
• Synonyms: (2,5-Dioxo-1-phenyl-imidazolidin-4-yl)-acetic acid; (2,5-dioxo-1-phenylimidazolidin-4-yl)acetic acid

Database IDs

• CAS Number: 62848-47-9
• MDL Number: MFCD01721303
• PubChem SID: 160974717
• PubChem CID: 2913270

CALCULATED PROPERTIES

• Acid pKa: 3.8761551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.27032
• LogD (pH = 7.4): -2.8673813
• Log P: 0.35836637
• Molar Refractivity: 56.2497 cm^3
• Polarizability: 21.835135 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.251

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%