2-(2,4-dioxoimidazolidin-1-yl)acetic acid

• ChemBase ID: 25198
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: C1(=O)NC(=O)CN1CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C5H6N2O4/c8-3-1-7(2-4(9)10)5(11)6-3/h1-2H2,(H,9,10)(H,6,8,11)
• InChIKey: MYXWHYDWUWIFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: (2,4-Dioxoimidazolidin-1-yl)acetic acid; 2-(2,4-dioxoimidazolidin-1-yl)acetic acid

Database IDs

• CAS Number: 94738-31-5
• MDL Number: MFCD06589830
• PubChem SID: 160988505
• PubChem CID: 3159673

CALCULATED PROPERTIES

• Acid pKa: 3.3375366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8957524
• LogD (pH = 7.4): -5.1676764
• Log P: -1.7485611
• Molar Refractivity: 32.0274 cm^3
• Polarizability: 12.478441 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.157

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%