4-(2,5-dioxoimidazolidin-1-yl)butanoic acid

• ChemBase ID: 17505
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)CNC1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)CNC1=O
• InChI: InChI=1S/C7H10N2O4/c10-5-4-8-7(13)9(5)3-1-2-6(11)12/h1-4H2,(H,8,13)(H,11,12)
• InChIKey: GYEHTLIBCNQARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxoimidazolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2,5-dioxoimidazolidin-1-yl)butanoic acid
• Synonyms: 4-(2,5-Dioxo-imidazolidin-1-yl)-butyric acid; 4-(2,5-dioxoimidazolidin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06363477
• PubChem SID: 160980812
• PubChem CID: 2554535

CALCULATED PROPERTIES

• Acid pKa: 4.0503025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6841383
• LogD (pH = 7.4): -4.352406
• Log P: -1.2228872
• Molar Refractivity: 41.4818 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -1.424

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%