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CAS No. : | 150407-69-5 | MDL No. : | MFCD07369991 |
Formula : | C18H24N2O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MKXMXZZARNRMMQ-AWEZNQCLSA-N |
M.W : | 364.39 | Pubchem ID : | 1512536 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 100.95 |
TPSA : | 96.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.17 cm/s |
Log Po/w (iLOGP) : | 2.91 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 1.29 |
Log Po/w (SILICOS-IT) : | 0.6 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.413 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.56 |
Solubility : | 0.101 mg/ml ; 0.000277 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.27 |
Solubility : | 1.98 mg/ml ; 0.00542 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.48 |
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 |
---|---|---|
70% | With triethylamine In dichloromethane at 20℃; for 4 h; | To a solution of piperazine-1,3-dicarboxylic acid 1-tert-butyl ester (4.5 g, 19.565 mmol, 1.0 eq) in DCM (125 mL) was added TEA (5.93 g, 58.70 mmol, 3.0 eq) and CbzCl (5 g, 29.35 mmol, 3.0 eq). The mixture was stirred at r.t. for 4 h. The reaction was monitored by LC-MS and TLC. The mixture was concentrated and the resulting residue was purified by chromatography on silica gel column (PE/EA = 5/1) to give (S)-1-((benzyloxy)carbonyl)-4- (tert-butoxycarbonyl)piperazine-2-carboxylic acid (5 g, 70percent) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.30 g | With sodium hydrogencarbonate In 1,4-dioxane; water at 20℃; for 16 h; | To a stirred suspension of (5)-4-(tert-butoxycarbonyl) piperazine-2-carboxylic acid (1.0 g, 4.34 mmol) in water (5 rnL) was added solid NaHC03 (0.73 g, 8.68 mmol) at room temperature. The reaction mixture was stirred at room temperature to get clear solution. Solution of CBZ-CI (1.22 mL, 8.68 mmol) in 1,4-dioxane (10 mL) was added dropwise and the reaction mixture was stirred at room temperature for 16 h. The reaction mixture was diluted with water (20 mL) and extracted with EtOAc (2x20 mL). The aqueous layer was acidified with 0.5M aqueous HC1 to pH 5 and extracted with EtOAc (2x50 mL). The combined organic layers were dried over anhydrous a2S04, filtered, and concentrated under reduced pressure to afford the title compound (1.30 g) as white solid. |
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