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

• ChemBase ID: 16611
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: N1(C(=O)CNC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C5H6N2O4/c8-3-1-6-5(11)7(3)2-4(9)10/h1-2H2,(H,6,11)(H,9,10)
• InChIKey: UYBPMPGSEWRTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxoimidazolidin-1-yl)acetic acid
• Synonyms: (2,5-dioxoimidazolidin-1-yl)acetic acid; (2,5-Dioxoimidazolidin-1-yl)acetic acid; (2,5-Dioxo-imidazolidin-1-yl)-acetic acid

Database IDs

• CAS Number: 80258-94-2
• MDL Number: MFCD02333377
• PubChem SID: 160979918
• PubChem CID: 2512552

CALCULATED PROPERTIES

• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3305573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9023795
• LogD (pH = 7.4): -5.168023
• Log P: -1.7485611
• Molar Refractivity: 32.0274 cm^3
• Polarizability: 12.478441 Å^3

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -2.482

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H6N2O4

DETAILS

Sigma Aldrich - CBR00560

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.