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CAS No. : | 38585-62-5 | MDL No. : | MFCD00040986 |
Formula : | C5H9ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UBHDUFNPQJWPRQ-UHFFFAOYSA-N |
M.W : | 148.59 | Pubchem ID : | 3084707 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 36.65 |
TPSA : | 48.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.41 |
Log Po/w (WLOGP) : | 0.86 |
Log Po/w (MLOGP) : | -0.56 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 0.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.36 |
Solubility : | 6.42 mg/ml ; 0.0432 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.0 |
Solubility : | 14.7 mg/ml ; 0.0991 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.39 |
Solubility : | 6.03 mg/ml ; 0.0406 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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 |
---|---|---|
94% | With ammonium chloride; sodium In methanol; ethanol; ammonia; water; isopropyl alcohol; acetone | After the ammonia was collected, sodium (335 g., 15.23 m.) was added in portions and dissolved in the ammonia giving a deep blue solution. The addition of sodium required about 15 minutes. 5-Methyl-4-imidazolecarboxylic acid ethyl ester (500 g., 3.25 m.) was added to 400 ml. of dry ethanol giving a wet powder. This wet powder was added portionwise with caution to the sodium-ammonia solution over a period of about 30 minutes. After the addition was completed, one liter of methanol was added carefully. Ammonium chloride (810 g., 15.28 m.) was added very cautiously until the blue color was discharged whereupon the remaining ammonium chloride could be added more rapidly. After the addition of the ammonium chloride, the ammonia was evaporated using a cold water heating bath. As the volume of the mixture decreased, the heating bath was made warmer. When nearly all the ammonia was gone, the mixture was heated with steam under a vacuum to remove the last traces of ammonia. The removal of ammonia requires 7-15 hours. Isopropanol (6 liters) was added to the residue and refluxed for one hour with vigorous stirring. Water (100 ml.) was then added and the stirring continued for 10 minutes. The mixture was then cooled to about 40° C. and acidified with hydrogen chloride gas and filtered. The filter cake was washed with hot isopropanol and the combined filtrate concentrated to about one liter and diluted with 4 liters of acetone and 2 liters of ethyl ether. The product was collected and dried at 60° C. under vacuum to give 4-(hydroxymethyl)-5-methylimidazole hydrochloride, yield 94 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With hydrogenchloride; formaldehyd In ethanol | EXAMPLE 15 Preparation of 4-hydroxymethyl-5-methylimidazole hydrochloride A mixture of 1.48 g (0.01 mol) of 5-methylimidazole-4-carboxylic acid sodium salt, 2 ml of ~37percent formaldehyde solution and 3 ml of 1,4-dioxane was heated at 75°-85° C. for 3 hours. After completion of the reaction, the solvent was stripped off, and the remaining residue was extracted with isopropanol. The isopropanol extract was concentrated to give a viscous oil. This viscous oil was dissolved in absolute ethanol and dry hydrogen chloride gas was passed through the resulting solution to afford 0.93 g of 4-hydroxymethyl-5-methylimidazole hydrochloride, m.p. 241°-244° C. Yield 63percent. |
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