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CAS No. : | 2002-24-6 | MDL No. : | MFCD00012892 |
Formula : | C2H8ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PMUNIMVZCACZBB-UHFFFAOYSA-N |
M.W : | 97.54 | Pubchem ID : | 74819 |
Synonyms : |
Monoethanolamine hydrochloride
|
Num. heavy atoms : | 5 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 22.56 |
TPSA : | 46.25 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) : | -7.26 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.51 |
Log Po/w (WLOGP) : | -0.26 |
Log Po/w (MLOGP) : | -0.63 |
Log Po/w (SILICOS-IT) : | -0.88 |
Consensus Log Po/w : | -0.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.06 |
Solubility : | 85.5 mg/ml ; 0.876 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.01 |
Solubility : | 99.1 mg/ml ; 1.02 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.42 |
Solubility : | 254.0 mg/ml ; 2.61 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
99% | With hydrogenchloride In water at 40℃; for 0.333333 h; | Reagents and reaction conditions: 36percent HCl, rt.15.0g of ethanolamine to take three reaction flask, under stirring, from a dropping funnel at a constant pressure drop / s rate dropwise mass fraction of 27.0 g of the 36percent concentrated hydrochloric acid, the temperature control system is not higher than 40 , Bi dropwise continue stirred for 20min, to a pH of about 2, the reaction was stopped, concentrated under reduced pressure to remove water, very little water until after a small amount of toluene was added to azeotropically remove residual water, poured rapidly cooled to give 23.7g slightly pale brown solid, i.e., the M-07, 99percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With thionyl chloride In <i>N</i>-methyl-acetamide; water; benzene | EXAMPLE 7 A mixture of 975 g. of monoethanolamine hydrochloride, 3.7 g. of dimethylformamide and 3500 g. of benzene was heated to 75° to 80°C., and 1404 g. of thionylchloride were added dropwise thereto over 7 hours at the same temperature. After the addition was completed, the reaction solution was kept at the same temperature for further 1 hour and cooled to 30°C., and then 2900 g. of water was added thereto. Then the solution was allowed to stand to separate into the benzene and aqueous layers. 4150 g. of the aqueous layer thus obtained contained 2-chloroethylamine hydrochloride which was produced in 98 percent of yield, and 2.7 percent by weight of free sulfur dioxide based on the aqueous layer. |
95% | With thionyl chloride In toluene at 75℃; for 3 h; | Reagents and reaction conditions: SOCl2, Toluene, 75 Necked flask was added 15.0g of ethanolamine hydrochloride M-07 and toluene 15mL, stirring in an oil bath heated to 75 , the pressure-equalizing dropping funnel was slowly added dropwise 20.0g of thionyl chloride, the reaction ends after 3h. Cooling to room temperature, suction filtered, the filter cake was washed with a small amount of toluene and the toluene filtrate recovery next reuse. The filter cake was dried in vacuo to give a white solid 2-chloro-ethylamine hydrochloride 16.9g, that is, M-08, 95percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With potassium carbonate In water; acetonitrile at 20℃; for 0.5 h; | Example 12 Synthesis of 2: 1.44 Grams (0.015 Moles) of the HCl salt of 2-aminoethanol (1), 5.0 grams (0.018 Moles) of Fmoc-succinimide (2) were dissolved in 20 mL of acetonitrile and 20 mL of 10percent aqueous potassium carbonate solution in a round bottom flask and stirred at room temperature for 30 minutes. The reaction was quenched with a 10percent citric acid solution and concentrated to remove the acetonitrile. The aqueous layer was extracted 3 times with 30 mL of ethyl acetate and the organic layer was washed with brine twice with 20 mL. Although the compound was pure enough it was purified over silica gel with 2-5percent MeOH in DCM to give 2.5 grams of 2 in 64percent yield. |
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