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CAS No. : | 1615-14-1 | MDL No. : | MFCD00209980 |
Formula : | C5H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AMSDWLOANMAILF-UHFFFAOYSA-N |
M.W : | 112.13 | Pubchem ID : | 74168 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 29.46 |
TPSA : | 38.05 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.52 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | -0.75 |
Log Po/w (WLOGP) : | -0.12 |
Log Po/w (MLOGP) : | -0.94 |
Log Po/w (SILICOS-IT) : | 0.06 |
Consensus Log Po/w : | -0.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.39 |
Solubility : | 45.3 mg/ml ; 0.404 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.43 |
Solubility : | 300.0 mg/ml ; 2.68 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.58 |
Solubility : | 29.2 mg/ml ; 0.261 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 4 h; Inert atmosphere Stage #2: With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 12 h; Inert atmosphere |
Under a dry argon atmosphere, a solution of 2 (6.05g, 39.2mmol) in dry THF (20mL) was added dropwise to the mixture of lithium aluminum hydride (3.00g, 79.1mmol) and dry THF (60mL) at 0°C. The reaction mixture was stirred for 5min at 0°C and for 4h at room temperature. Then, water (3mL), 15percent sodium hydroxide aqueous solution (3mL), and water (9mL) were separately added dropwise to the reaction mixture at 0°C. The resulting reaction mixture was stirred at room temperature for 12h and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography eluted with a mixed solvent of chloroform/methanol (10/1v/v). The fraction with an Rf value of 0.22 was collected and purified by distillation under reduced pressure twice to afford 1-(2-hydroxyethyl)imidazole (Im2OH) as colorless oil (2.386g, 54percent) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | Stage #1: With 9-bora-bicyclo[3.3.1]nonane In tetrahydrofuran for 5 h; Inert atmosphere; Reflux Stage #2: With water; dihydrogen peroxide; sodium hydroxide In tetrahydrofuran at 20℃; |
A 100-mL round-bottom flask, equipped with reflux condenser and magnetic stirrer was flame dried while flushed with nitrogen. Anhydrous tetrahydrofuran (THF) 50 ml_ was added into the flask via syringe. THF solution of 0.5M 9-borabicyclo[3.3.1]nonane (9-BBN) (0.02 mole) was added, followed by 0.021 mole of freshly distilled 1 -vinyl imidazole. The reaction mixture was refluxed for 5 hours. The reaction mixture was gradually cooled to room temperature and 25 ml_ of 3M odium hydroxide solution was added. Later 25 ml_ of 30percent hydrogen peroxide was added dropwise into the flask and the mixture was stirred for 5 hours to complete oxidation. The reaction mixture was extracted with 20-mL portions of ethyl ether, and the combined extracts dried with anhydrous magnesium sulfate. Distillation under reduced pressure gave 83percent of 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With tetrabutyl ammonium fluoride; potassium carbonate In tetrahydrofuran; ethyl acetate; N,N-dimethyl-formamide | Preparatory Example 56 1-(2-Hydroxyethyl)imidazole STR299 3.56 g of 2-bromoethyl t-butyldimethylsilyl ether and 1.97 g of imidazole were dissolved in 70 ml of N,N-dimethylformamide, to which 4 g of potassium carbonate were added, followed by agitation at 90° C. for 2 hours and 40 minutes. After removal of the solvent by distillation, ethyl acetate was added, followed by washing with water and drying with anhydrous magnesium sulfate. This was filtered and, after removal of the solvent by distillation, m the resultant residue was dissolved in tetrahydrofuran, to which 12.6 ml of tetrabutylammonium fluoride (1M tetrahydrofuran solution), followed by agitation at room temperature. After completion of the reaction, the solvent was distilled of and the resultant residue was subjected to silica gel column chromatography (developing solvent: dichloromethane) to obtain 0.59 g of the caption compound (yield 35percent). 1 H-NMR(90 MHz, CDCl3) δ:3.28(bs,1H), 3.6-4.2(m,4H), 6.84(bs,1H), 7.28(bs,1H) |
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