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

• ChemBase ID: 19342
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: N1(C(=O)NC(C1=O)(CC)CC)CC(=O)O
• Canonical SMILES: CCC1(CC)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C9H14N2O4/c1-3-9(4-2)7(14)11(5-6(12)13)8(15)10-9/h3-5H2,1-2H3,(H,10,15)(H,12,13)
• InChIKey: BKCYHQOVVIWYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: (4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetic acid; (4,4-Diethyl-2,5-dioxo-imidazolidin-1-yl)-acetic acid

Database IDs

• CAS Number: 714-71-6
• MDL Number: MFCD06654997
• PubChem SID: 160982649
• PubChem CID: 3501226

CALCULATED PROPERTIES

• Acid pKa: 3.8205009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3843843
• LogD (pH = 7.4): -2.9548683
• Log P: 0.29801384
• Molar Refractivity: 50.2826 cm^3
• Polarizability: 19.678495 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%