4,5-dihydroxyimidazolidin-2-one

• ChemBase ID: 39715
• Molecular Formular: C3H6N2O3
• Molecular Mass: 118.09134
• Monoisotopic Mass: 118.03784206
• SMILES: N1C(=O)NC(C1O)O
• Canonical SMILES: OC1NC(=O)NC1O
• InChI: InChI=1S/C3H6N2O3/c6-1-2(7)5-3(8)4-1/h1-2,6-7H,(H2,4,5,8)
• InChIKey: NNTWKXKLHMTGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxyimidazolidin-2-one
• IUPAC Traditional name: 4,5-dihydroxyimidazolidin-2-one
• Synonyms: 4,5-Dihydroxytetrahydro-2H-imidazol-2-one

Database IDs

• CAS Number: 3720-97-6
• MDL Number: MFCD00186386
• PubChem SID: 161003022
• PubChem CID: 97915

CALCULATED PROPERTIES

• Acid pKa: 10.3150015
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.8164605
• LogD (pH = 7.4): -1.8169233
• Log P: -1.8164545
• Molar Refractivity: 23.0268 cm^3
• Polarizability: 9.377234 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 160 °C; 157-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%