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CAS No. : | 2224-52-4 | MDL No. : | MFCD03411276 |
Formula : | C4H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DTETYCNJKAUROO-REOHCLBHSA-N |
M.W : | 115.09 | Pubchem ID : | 10996998 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 27.82 |
TPSA : | 55.4 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) : | -7.05 cm/s |
Log Po/w (iLOGP) : | 0.72 |
Log Po/w (XLOGP3) : | -0.07 |
Log Po/w (WLOGP) : | -0.74 |
Log Po/w (MLOGP) : | -0.53 |
Log Po/w (SILICOS-IT) : | 0.21 |
Consensus Log Po/w : | -0.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.51 |
Solubility : | 35.6 mg/ml ; 0.309 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.64 |
Solubility : | 26.2 mg/ml ; 0.228 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.38 |
Solubility : | 47.9 mg/ml ; 0.416 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
83.2% | Stage #1: With 1-ethyl-3-methylimidazolium hydrogensulfate In toluene at 50℃; for 20 h; Stage #2: for 0.5 h; |
To the reactor was added 4-methyl-2,5-oxazolidinedione (II) (115 g, 1.0 mol), toluene (575 g), 3-methyl-1-ethylimidazolium bisulfate (46 g) and a catalyst strong acid cationic resin (23 g) after mixing evenly adding isopropyl alcohol (72g), after heating and heating to 50 ° C, stirring reaction for 20 hours, After completion of the reaction, the mixture was cooled to room temperature, and the insoluble matter was removed by filtration, After the filtrate is decolorized, dry hydrogen chloride gas is passed under the necessary cooling measures, Until the precipitated solid was not increased, the gas was allowed to stand and stirred for 30 minutes, The precipitated white solid was collected by filtration as a crude product of L-alanine isopropyl ester hydrochloride (I) and recrystallized from isopropanol to give the purified L-alanine isopropyl ester hydrochloride (I) To obtain 139.4 g, the yield was about 83.2percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; | EXAMPLE 264 (S)-4-Methyl-2,5-oxazolidinedione The title compound is prepared by the procedure of Example 262 using 8.91 g of L-alanine, 9.0 ml of diphosgene, 0.250 g of activated carbon, and 150 ml of dry tetrahydrofuran to give 7.4 g of the desired product. 1 H NMR(DMSO): delta9.0(bs,1H,NH); 4.5(t, 1H,CH); 1.33(d,3H),Me). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.0% | Methanesulfonic acid (0.795 ml, 12.25 mmol) was added to ethanol (50 ml) and L-alanine-N-carboxyanhydride (1.41 g, 12.25 mmol) was added with stirring. This reaction mixture was concentrated under reduced pressure, ethyl acetate (20 ml) was added to the obtained oil concentrate (2.785 g) and a small amount of L-Ala-OEt MsOH salt was added as a seed crystal to allow crystallization. The crystals were preserved in a refrigerator for 3 days, filtered by suction, washed with ethyl acetate (10 ml) and dried in vacuo to give L-Ala-OEt MsOH salt dry crystals (1.959 g, 9.19 mmol). yield 75.0percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The same operation as in Examples 1 - 5 was performed except that methanol, methyl acetate and L-Ala-OMe HCl salt were used instead of ethanol, ethyl acetate and L-Ala-OEt HCl salt, respectively, but L-alanine methyl ester methanesulfonate(L-Ala-OMe MsOH salt) was obtained only as an oily substance and did not crystallize. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; | A. A mixture of L-alanine (40.3 g, 0.45 mol) and phosgene (275 mL of 3.3M solution in tetrahydrofuran, 0.90 mol) was stirred at 62°-64° C. for 4 hours. The resulting solution was allowed to cool to room temperature, filtered, and the volatiles removed under reduced pressure. The resulting oil was dissolved in 100 mL of tetrahydrofuran and 300 mL of hexane was added with stirring, followed by cooling to -20° C. The yield of L-alanine N-carboxyanhydride was 35.79 g (69percent). | |
In tetrahydrofuran; | A. A mixture of L-alanine (40.3 g, 0.45 mol) and phosgene (275 mL of 3.3 M solution in tetrahydrofuran, 0.90 mol) was stirred at 62°-64° C. for 4 hours. The resulting solution was allowed to cool to room temperature, filtered, and the volatiles removed under reduced pressure. The resulting oil was dissolved in 100 mL of tetrahydrofuran and 300 mL of hexane was added with stirring, followed by cooling to -20° C. The yield of L-alanine N-carboxyanhydride was 35.79 g (69percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77.5% | In tetrahydrofuran; at 60℃; for 2.5h;Inert atmosphere; | L-alanine (20.0 g, 0.224 mol) and triphosgene (53.4 g, 0.180 mol) were suspended in 400.0 mL ofdry THF bubbled with nitrogen flux in a flame-dried three-neck flask. The mixture was stirred at 60 °C for 2 h before further bubbling with nitrogen flux for 30 min. After that, the solution was precipitated in 1000.0 mL of n-hexane and stored at ?20 °C. The supernatant was removed, and the residues were collected and dissolved in 200.0 mL of ethyl acetate, prior to two washings with 100.0mL of ice-cold water and one washing with 100.0 mL of 0.5percent NaHCO3 ice-cold aqueous solution. The organic phase was then dried over anhydrous MgSO4 and evaporated to obtain 15.5 g of L-Ala NCA. The yield of L-Ala NCA was 77.5percent. |
101.3 g | In 1,2-dichloro-ethane; at 55 - 65℃; for 12h; | L-alanine (89 g, 1.0 mol), 1,2-dichloroethane (890 g) was added to the reactor, and the mixture was stirred until the solid phosgene (148 g, 0.5 Mol, the addition process to keep the mixture temperature does not exceed 60 ° C, after the removal of the cooling device, the insulation 60 ± 5 ° C reaction 12 hours after the end of the reaction, the natural cooling to room temperature, filter to remove insoluble, After most of the solvent was added n-hexane (445 g) was added and stirred for 1 hour. The precipitated white or off-white solid was collected by filtration as a crude product of 4-methyl-2,5-oxazolidinedione (II) and dried to give 101.3 g , The yield of about 88.1percent. HPLC content of more than 95percent, the product does not need to be further purified can be used directly for the next step |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.2% | To the reactor was added 4-methyl-2,5-oxazolidinedione (II) (115 g, 1.0 mol), toluene (575 g), 3-methyl-1-ethylimidazolium bisulfate (46 g) and a catalyst strong acid cationic resin (23 g) after mixing evenly adding isopropyl alcohol (72g), after heating and heating to 50 ° C, stirring reaction for 20 hours, After completion of the reaction, the mixture was cooled to room temperature, and the insoluble matter was removed by filtration, After the filtrate is decolorized, dry hydrogen chloride gas is passed under the necessary cooling measures, Until the precipitated solid was not increased, the gas was allowed to stand and stirred for 30 minutes, The precipitated white solid was collected by filtration as a crude product of L-alanine isopropyl ester hydrochloride (I) and recrystallized from isopropanol to give the purified L-alanine isopropyl ester hydrochloride (I) To obtain 139.4 g, the yield was about 83.2percent. |
Tags: 2224-52-4 synthesis path| 2224-52-4 SDS| 2224-52-4 COA| 2224-52-4 purity| 2224-52-4 application| 2224-52-4 NMR| 2224-52-4 COA| 2224-52-4 structure
[ 69942-12-7 ]
Methyl 2-((tert-butoxycarbonyl)amino)-3-hydroxypropanoate
Similarity: 0.85
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