imidazolidin-2-one hydrate

• ChemBase ID: 295462
• Molecular Formular: C3H8N2O2
• Molecular Mass: 104.10782
• Monoisotopic Mass: 104.05857751
• SMILES: O.N1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1.O
• InChI: InChI=1S/C3H6N2O.H2O/c6-3-4-1-2-5-3;/h1-2H2,(H2,4,5,6);1H2
• InChIKey: VYXGDNJISSXLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazolidin-2-one hydrate
• IUPAC Traditional name: imidazolidinone hydrate
• Synonyms: Ethyleneurea hemihydrate; 2-Imidazolidinone hemihydrate; 2-咪唑啉酮二酮 半水合物

Database IDs

• CAS Number: 121325-67-5
• MDL Number: MFCD02662355
• PubChem SID: 180680993
• PubChem CID: 68571482

CALCULATED PROPERTIES

• Acid pKa: 13.803467
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0880067
• LogD (pH = 7.4): -1.0880069
• Log P: -1.0880066
• Molar Refractivity: 20.967 cm^3
• Polarizability: 7.9406204 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%