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

• ChemBase ID: 240729
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1C(=O)NC(C1=O)(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCC1(C)NC(=O)NC1=O
• InChI: InChI=1S/C8H12N2O4/c1-8(4-2-3-5(11)12)6(13)9-7(14)10-8/h2-4H2,1H3,(H,11,12)(H2,9,10,13,14)
• InChIKey: UUJXWVUCKZJSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)butanoic acid
• IUPAC Traditional name: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)butanoic acid
• Synonyms: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD22421780
• PubChem SID: 164296639
• PubChem CID: 71756616

CALCULATED PROPERTIES

• Acid pKa: 4.161698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7122804
• LogD (pH = 7.4): -3.4171221
• Log P: -0.3572724
• Molar Refractivity: 45.6447 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.012

Product Information

• Purity: 95%