1-(2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea

• ChemBase ID: 105427
• Molecular Formular: C6H10N4O5
• Molecular Mass: 218.1674
• Monoisotopic Mass: 218.06511944
• SMILES: OCNC(=O)N(CO)C1NC(=O)NC1=O
• Canonical SMILES: OCN(C(=O)NCO)C1NC(=O)NC1=O
• InChI: InChI=1S/C6H10N4O5/c11-1-7-6(15)10(2-12)3-4(13)9-5(14)8-3/h3,11-12H,1-2H2,(H,7,15)(H2,8,9,13,14)
• InChIKey: NWTJKPIGLNSSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea
• IUPAC Traditional name: 1-(2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea
• Synonyms: DIAZOLIDINYL UREA

Database IDs

• CAS Number: 78491-02-8
• EC Number: 278-928-2
• PubChem SID: 162092343
• PubChem CID: 44134670

CALCULATED PROPERTIES

• Acid pKa: 8.925575
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.2082138
• LogD (pH = 7.4): -4.4307437
• Log P: -3.073191
• Molar Refractivity: 44.0195 cm^3
• Polarizability: 17.50202 Å^3
• Polar Surface Area: 131.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: YS2717000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:27
• Safety Statements: S:36/37/39