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

• ChemBase ID: 16776
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C9H14N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-5H2,1-2H3,(H,10,15)(H,12,13)
• InChIKey: JDLQGFILKCTFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655625
• PubChem SID: 160980083
• PubChem CID: 4962194

CALCULATED PROPERTIES

• Acid pKa: 4.2567677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.486472
• LogD (pH = 7.4): -3.215423
• Log P: -0.22135702
• Molar Refractivity: 50.689 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%