2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetic acid

• ChemBase ID: 34125
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)O)C)C
• Canonical SMILES: OC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C7H10N2O4/c1-8-4(3-5(10)11)6(12)9(2)7(8)13/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: QFSPGSOZBQHXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetic acid
• Synonyms: (1,3-Dimethyl-2,5-dioxoimidazolidin-4-yl)-acetic acid; (1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetic acid

Database IDs

• CAS Number: 26972-48-5
• MDL Number: MFCD06740197
• PubChem SID: 160997432
• PubChem CID: 19623236

CALCULATED PROPERTIES

• Acid pKa: 4.022029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5642598
• LogD (pH = 7.4): -4.222214
• Log P: -1.075916
• Molar Refractivity: 41.3688 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false