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

• ChemBase ID: 16775
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C7H10N2O4/c1-7(2)5(12)9(3-4(10)11)6(13)8-7/h3H2,1-2H3,(H,8,13)(H,10,11)
• InChIKey: UEBZIQDINQDHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177941-95-6
• MDL Number: MFCD03965263
• PubChem SID: 160980082
• PubChem CID: 2386010

CALCULATED PROPERTIES

• Acid pKa: 3.6140356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6288478
• LogD (pH = 7.4): -4.0851617
• Log P: -0.747031
• Molar Refractivity: 41.2346 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -1.444

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%