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

• ChemBase ID: 18211
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1(C(=O)NC(C1=O)(c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C12H12N2O4/c1-12(8-5-3-2-4-6-8)10(17)14(7-9(15)16)11(18)13-12/h2-6H,7H2,1H3,(H,13,18)(H,15,16)
• InChIKey: HUTGHTWQKNQAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 726-88-5
• MDL Number: MFCD06655093
• PubChem SID: 160981518
• PubChem CID: 3522017

CALCULATED PROPERTIES

• Acid pKa: 3.7052805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1730726
• LogD (pH = 7.4): -2.682834
• Log P: 0.6206342
• Molar Refractivity: 61.0986 cm^3
• Polarizability: 23.670427 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.205

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%