4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

• ChemBase ID: 249504
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)N(CC1=O)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)CN(C1=O)C
• InChI: InChI=1S/C8H12N2O4/c1-9-5-6(11)10(8(9)14)4-2-3-7(12)13/h2-5H2,1H3,(H,12,13)
• InChIKey: DVKKZPQUYUHBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
• Synonyms: 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06655859
• PubChem SID: 164305414
• PubChem CID: 4962436

CALCULATED PROPERTIES

• Acid pKa: 4.161072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3548055
• LogD (pH = 7.4): -4.0587735
• Log P: -0.9992111
• Molar Refractivity: 46.3785 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.698

Product Information

• Purity: 95%