2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetic acid

• ChemBase ID: 260917
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)NC(C1=O)CCC)CC(=O)O
• Canonical SMILES: CCCC1NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C8H12N2O4/c1-2-3-5-7(13)10(4-6(11)12)8(14)9-5/h5H,2-4H2,1H3,(H,9,14)(H,11,12)
• InChIKey: KGNPYZNDMSQZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxo-4-propylimidazolidin-1-yl)acetic acid
• Synonyms: 2-(2,5-dioxo-4-propylimidazolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09816023
• PubChem SID: 164316827
• PubChem CID: 20114841

CALCULATED PROPERTIES

• Acid pKa: 3.7248073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9875451
• LogD (pH = 7.4): -3.5080335
• Log P: -0.21270579
• Molar Refractivity: 45.6463 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.905

Product Information

• Purity: 95%