3-(2,5-dioxoimidazolidin-4-yl)propanoic acid

• ChemBase ID: 11450
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: N1C(=O)NC(C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
• InChIKey: VWFWNXQAMGDPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5624-26-0
• MDL Number: MFCD02737984
• PubChem SID: 160974757
• PubChem CID: 782

CALCULATED PROPERTIES

• Acid pKa: 3.9202957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8207612
• LogD (pH = 7.4): -4.438844
• Log P: -1.234607
• Molar Refractivity: 36.3304 cm^3
• Polarizability: 14.265914 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -2.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%