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CAS No. : | 14464-15-4 | MDL No. : | MFCD00136653 |
Formula : | C12H15NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CINAUOAOVQPWIB-UHFFFAOYSA-N |
M.W : | 253.25 | Pubchem ID : | 323417 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 62.37 |
TPSA : | 84.86 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) : | -7.34 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 0.71 |
Log Po/w (WLOGP) : | 0.29 |
Log Po/w (MLOGP) : | 0.62 |
Log Po/w (SILICOS-IT) : | 0.73 |
Consensus Log Po/w : | 0.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.58 |
Solubility : | 6.72 mg/ml ; 0.0265 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.07 |
Solubility : | 2.16 mg/ml ; 0.00851 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.5 |
Solubility : | 0.795 mg/ml ; 0.00314 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
74% | With magnesium oxide In diethyl ether; water; toluene at 0 - 20℃; Inert atmosphere | methyl 2-amino-3-hydroxypropanoate (2) (19.04mmol) was dissolved in H2O (34 mL). To this MgO (59.02 mmol, 3.1 eq) and ether (16 mL) was added. This mixture was cooled in ice bath to 0 °C. To this at stirring, solution of benzylchloroformate (9.0 mL, 50percent sol in toluene) was added and allowed to stir at 0 °C for 2 h. Then allowed it to warm to RT for an additional 30min. Reaction mixture was filtered and filtrate was washed with diethyl ether (2 mL). Aqueous layer was acidified to pH ~3 with citric acid and extracted with EtOAc. Organic layer was dried over sodium sulphate. TLC was monitored in 30percent EA/Hex and in BuOH: AA:H2O (3:1:1).Product obtained as white crystalline solid (74 percent yield). Mp 116-120 °C (lit [2] Mp 118-120 °C); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | at -20 - 20℃; | Example 89A Methyl 2-(benzyloxycarbonylamino)-3-hydroxypropanoate To a solution of N-carbobenzyloxy-serine (50 g) in methanol (300 mL) was added thionyl chloride (17 mL, 1.2 mole equivalent) dropwise at -20° C. The reaction mixture was allowed to warm to ambient temperature and stirred overnight. The solvents were removed under reduced pressure. The residual oil was dissolved into ethyl acetate (500 mL) and washed with aqueous NaHCO3, dried over Na2SO4, and concentrated under vacuum to yield (50 g, 95percent) methyl 2-(benzyloxycarbonylamino)-3-hydroxypropanoate as yellow oil. |
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