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

• ChemBase ID: 117945
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)N(CC1=O)CC(=O)O)CC
• Canonical SMILES: CCN1C(=O)N(CC1=O)CC(=O)O
• InChI: InChI=1S/C7H10N2O4/c1-2-9-5(10)3-8(7(9)13)4-6(11)12/h2-4H2,1H3,(H,11,12)
• InChIKey: AECXXANDAVVDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (3-ethyl-2,4-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: (3-ethyl-2,4-dioxoimidazolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD18854178
• PubChem SID: 162089425
• PubChem CID: 20746990

CALCULATED PROPERTIES

• Acid pKa: 3.6210182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0431552
• LogD (pH = 7.4): -4.503666
• Log P: -1.1680771
• Molar Refractivity: 41.6727 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.074

Product Information

• Purity: 95%