IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name1-(2-Hydroxyethyl)-2-imidazolidinone CAS#: 3699-54-5IUPAC Name1-(2-hydroxyethyl)imidazolidin-2-oneMolecular StructureCAS Registry Number 3699-54-5EINECS Number223-032-9MDL NumberMFCD00037883Synonyms1-(2-Hydroxyethyl)-2-imidazolidinone3699-54-51-(2-Hydroxyethyl)imidazolidin-2-one2-Imidazolidinone, 1-(2-hydroxyethyl)-Hydroxyethyl imidazolidinoneHydroxyethylethyleneureaN-(2-Hydroxyethyl)ethyleneurea1-(Hydroxyethyl)ethyleneureaN0K8F6P8IFDTXSID0029260NSC-5775MFCD00037883NSC 5775EINECS 223-032-9UNII-N0K8F6P8IF1-(2-Hydroxyethyl)-2-imidazolidinone,C5H10N2O2,3699-54-5AI3-24563NSC5775HEEUSARTOMER SR 511EC 223-032-9SCHEMBL93985AMY802DTXCID109260CHEMBL3188894BCP06137STR08822Tox21_2006981-(2-hydroxyethyl)2-imidazolidinoneAKOS0001216091-(2-hydroxyethyl)-2-oxoimidazolidine3-(2-hydroxyethyl)-2-oxoimidazolidineAT18735N-(2-HYDROXYETHYL)IMIDAZOLIDONE1-(2-hydroxy-ethyl
Physical Data
Appearancelight yellow liquid
Melting Point, °C Solvent (Melting Point) 4555 - 57.5acetone55 - 57.5acetone58 - 59
Boiling Point, °C220 - 240
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d121.74500.1Chemical shifts, Spectrum13Cchloroform-d124.04125.8Chemical shifts, Spectrum1Hchloroform-d1400Chemical shifts, Spectrum13Cchloroform-d1100
Description (IR Spectroscopy)Bands, Spectrum
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Stemlan-173 CAS 3699-54-5
ConditionsYieldWith thionyl chloride In chloroform at 50℃;Experimental Procedure1-(2-chloroethyl)imidazolidin-2-one (3)The solution of 1-(2-hydroxyethyl) imidazolidin-2-one (5.07g,39.1mmol) in chloroform (10 ml) was added to thionyl chloride(5.70ml, 78.2mmol). The mixture was stirred at 50 °C for 3 h.The mixture was evaporated, and the product was isolated bysilica gel column chromatography to give the title compound 3(5.50 g, 95%) as white solid; mp 85-88 °C. 1H NMR (500 MHz,CDCl3): δ = 3.45-3.64 (8H, m), 5.60 (1H, s). 13C NMR (CDCl3) δ =38.3, 42.5, 45.6, 46.0, 163.0. HRMS (APCI): m/z + calcdfor C5H9ClN2NaO, 171.03011; found: 170.03091.95%With thionyl chloride In chloroform at 20℃; for 5h;Experimental Procedure5.09 g (39.1 mmol) of 1- (2-hydroxyethyl) -2-imidazolidinone was dissolved in 10 mL of chloroform in a 25 mL recovery flask, and 3.1 mL (42 mmol) of thionyl chloride was slowly added dropwise thereto. After stirring at room temperature for 5 hours, chloroform and residual thionyl chloride were distilled off under reduced pressure. The residue was purified by silica gel chromatography (developing solution: chloroform / methanol = 10/1) to obtain 3.95 g (yield: 68%) of colorless solid 1- (2-chloroethyl) -2-imidazolidone68%With thionyl chloride In dichloromethane at 20 - 40℃; for 3.08333h;66%
Safety and Hazards
Pictogram(s)SignalWarningGHS Hazard StatementsH315 (100%): Causes skin irritation H319 (100%): Causes serious eye irritation H335 (100%): May cause respiratory irritation Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
DruglikenessLipinski rules componentMolecular Weight130.147logP-1.427HBA4HBD2Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)52.57Rotatable Bond (RotB)2Matching Veber Rules2
Use Pattern1-(2-Hydroxyethyl)-2-imidazolidinone CAS#: 3699-54-5 improves skin rejuvenation and maintains epidermal stem cell depletion by protecting laminin-511 from degradation and epidermal stem cell depletion, Reagents for the synthesis of HIV-1 integrase inhibitors.
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