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

• ChemBase ID: 16607
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)C(NC1=O)CC(=O)O)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)O
• InChI: InChI=1S/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)
• InChIKey: CGKIRIZAUWWJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxo-1-propylimidazolidin-4-yl)acetic acid
• Synonyms: (2,5-Dioxo-1-propyl-imidazolidin-4-yl)-acetic acid; (2,5-dioxo-1-propyl-4-imidazolidinyl)acetic acid

Database IDs

• CAS Number: 1008961-08-7
• MDL Number: MFCD07391220
• PubChem SID: 160979914
• PubChem CID: 6486727

CALCULATED PROPERTIES

• Acid pKa: 4.132382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8026392
• LogD (pH = 7.4): -3.498247
• Log P: -0.4202617
• Molar Refractivity: 45.7447 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false