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

• ChemBase ID: 17512
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: C1(C2CC2)(C(=O)N(C(=O)N1)CC(=O)O)C
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)C1CC1
• InChI: InChI=1S/C9H12N2O4/c1-9(5-2-3-5)7(14)11(4-6(12)13)8(15)10-9/h5H,2-4H2,1H3,(H,10,15)(H,12,13)
• InChIKey: TVQQMCMNFNVIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373480
• PubChem SID: 160980819
• PubChem CID: 3162839

CALCULATED PROPERTIES

• Acid pKa: 3.664998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1558795
• LogD (pH = 7.4): -3.64255
• Log P: -0.32326165
• Molar Refractivity: 48.428 cm^3
• Polarizability: 18.981676 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -1.09

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%