1-(2-Hydroxyethyl)-2-imidazolidinone CAS#: 3699-54-5; ChemWhat Code: 324239
Identification
| Product Name | 1-(2-Hydroxyethyl)-2-imidazolidinone CAS#: 3699-54-5 |
| IUPAC Name | 1-(2-hydroxyethyl)imidazolidin-2-one |
| Molecular Structure |  |
| CAS Registry Number | 3699-54-5 |
| EINECS Number | 223-032-9 |
| MDL Number | MFCD00037883 |
| Synonyms | 1-(2-Hydroxyethyl)-2-imidazolidinone 3699-54-5 1-(2-Hydroxyethyl)imidazolidin-2-one 2-Imidazolidinone, 1-(2-hydroxyethyl)- Hydroxyethyl imidazolidinone Hydroxyethylethyleneurea N-(2-Hydroxyethyl)ethyleneurea 1-(Hydroxyethyl)ethyleneurea N0K8F6P8IF DTXSID0029260 NSC-5775 MFCD00037883 NSC 5775 EINECS 223-032-9 UNII-N0K8F6P8IF 1-(2-Hydroxyethyl)-2-imidazolidinone,C5H10N2O2,3699-54-5 AI3-24563 NSC5775 HEEU SARTOMER SR 511 EC 223-032-9 SCHEMBL93985 AMY802 DTXCID109260 CHEMBL3188894 BCP06137 STR08822 Tox21_200698 1-(2-hydroxyethyl)2-imidazolidinone AKOS000121609 1-(2-hydroxyethyl)-2-oxoimidazolidine 3-(2-hydroxyethyl)-2-oxoimidazolidine AT18735 N-(2-HYDROXYETHYL)IMIDAZOLIDONE 1-(2-hydroxy-ethyl |
Physical Data
| Appearance | light yellow liquid |
| Melting Point, °C | Solvent (Melting Point) |
| 45 | |
| 55 – 57.5 | acetone |
| 55 – 57.5 | acetone |
| 58 – 59 |
| Boiling Point, °C |
| 220 – 240 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 21.74 | 500.1 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 24.04 | 125.8 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 |
| Description (IR Spectroscopy) |
| Bands, Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With thionyl chloride In chloroform at 50℃; Experimental Procedure 1-(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 [M + Na]+ calcdfor C5H9ClN2NaO, 171.03011; found: 170.03091. | 95% |
| With thionyl chloride In chloroform at 20℃; for 5h; Experimental Procedure 5.09 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-imidazolidone | 68% |
| With thionyl chloride In dichloromethane at 20 – 40℃; for 3.08333h; | 66% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, 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
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 130.147 |
| logP | -1.427 |
| HBA | 4 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 52.57 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1-(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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