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CAS No. : | 13504-86-4 | MDL No. : | MFCD00238423 |
Formula : | C13H15NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WWVCWLBEARZMAH-QWRGUYRKSA-N |
M.W : | 265.26 | Pubchem ID : | 688414 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 69.55 |
TPSA : | 87.07 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) : | -7.38 cm/s |
Log Po/w (iLOGP) : | 1.65 |
Log Po/w (XLOGP3) : | 0.76 |
Log Po/w (WLOGP) : | 0.31 |
Log Po/w (MLOGP) : | 0.5 |
Log Po/w (SILICOS-IT) : | 0.14 |
Consensus Log Po/w : | 0.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.87 |
Solubility : | 3.6 mg/ml ; 0.0136 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.17 |
Solubility : | 1.8 mg/ml ; 0.00679 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.28 |
Solubility : | 14.0 mg/ml ; 0.0528 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.1 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
90.2% | at 80℃; for 3 h; | 708 g of water and 337 g of 48percent sodium hydroxide were added to 928 g of the crude product obtained in Reference Example 3, and the temperature was raised to 80 ° C., followed by reaction ripening for 3 hours. After completion of the aging, 146 g was distilled out under reduced pressure to 13 kPa under the same temperature condition. After concentration, the temperature was cooled to 20 ° C., 180 g of 48percent caustic soda was added, and aging was carried out at 25 ° C. for 12 hours. The content of cis-benzyloxycarbonyl-4-hydroxy-L-proline in the reaction solution was 2.19 mol (the yield based on trans-4-hydroxy-L-proline was 81.0percent). 35 g of toluene was added to the hydrolysis reaction solution, and the mixture was concentrated under reduced pressure at 7 kPa at 40 ° C. to distill off 332 g. To the concentrated solution, 161 g of concentrated sulfuric acid was added dropwise to adjust the pH to 1.3. After adjusting to acidity, 710 g of tetrahydrofuran and 354 g of water were added and the layers were separated. To the separated aqueous layer side, 356 g of tetrahydrofuran was added and the layers were separated. The separated tetrahydrofuran layer side was mixed and concentrated at 40 ° C. under 26 kPa reduced pressure to obtain 896 g of a concentrate (cis-benzyloxycarbonyl-4-hydroxy-L-proline 2.12 mol (yield 90. 2percent), cis / trans = 98.3 / 1.7) |
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