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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 137496-71-0 | MDL No. : | MFCD06858469 |
Formula : | C10H19NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PPUYUEPZGGATCN-QMMMGPOBSA-N |
M.W : | 185.26 | Pubchem ID : | 9794078 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.59 |
TPSA : | 29.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 2.76 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.58 mg/ml ; 0.00852 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 0.977 mg/ml ; 0.00527 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.38 |
Solubility : | 7.69 mg/ml ; 0.0415 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P261-P273-P280-P301+P310-P305+P351+P338 | UN#: | 2922 |
Hazard Statements: | H227-H301-H315-H318-H335-H410 | Packing Group: | Ⅲ |
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 |
---|---|---|
88% | Stage #1: With lithium triethylborohydride In tetrahydrofuran at 0 - 20℃; Stage #2: With water In tetrahydrofuran; ethyl acetate |
Slowly add lithium triethylborohydride (1M in THF, 17 mL, 17. mmol) to a 0 °C solution of 2R-methanesulfonyloxymethyl-pyrrolidine-l-carboxylic acid tert-butyl ester (1.6 g, 5.73 mmol) in 10 mL of tetrahydrofuran. Warm the reaction mixture to ambient temperature and stir for 16 hours. Dilute the reaction mixture with ethyl acetate and water and wash successively with 0.1N HC1 and brine. Dry the crude organic extracts over MgS04, filter and concentrate to afford the title compound as a clear oil (0.930 g, 88percent). 400 MHz NMR (CDC13) 8 3.83 (m, 1H), 3.38 (m, 2H), 1.92 (m, 3H), 1.58 (m, 1H), 1.48 (s, 9H), and 1.2 (d, J = 8 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With lithium triethylborohydride In tetrahydrofuran at 0℃; for 15 h; | Step 3: Preparation of 2-(S)-methyl-pyrrolidine-1-carboxylic Tert-butyl Ester (5) To a solution of 2-(S)-(toluene-4-sulfonyloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester (compound (4), 1.77 g, 4.99 mmol) in 5 ML of THF at 0° C. was added dropwise 15 ML (15 mmol) of a 1 M THF solution of lithium triethylborohydride.After 15 hours, the reaction was quenched by addition of 7.39 ML of water.The reaction was diluted with 35 ML of chloroform, and poured into a separatory funnel.The mixture was diluted with dichloromethane and washed with saturated aqueous NaCl solution.The organic phase then was dried over sodium sulfate.The mixture was concentrated in vacuo and purified by flash chromatography on silica gel, eluding with 1:3 ethyl acetate/hexane to give pure product as a clear oil (0.73 g, 79percent yield). |
79% | With lithium triethylborohydride In tetrahydrofuran at 0℃; for 15 h; | Step 3: Preparation of 2-(S)-methyl-pyrrolidine-1-carboxylic tert-butyl ester (5) To a solution of 2-(S)-(toluene-4-sulfonyloxymethyl)-pyrrolidine- 1-carboxylic acid tert-butyl ester (compound (4), 1.77 g, 4.99 mmol) in 5 mL of THF at 0° C. was added dropwise 15 mL (15 mmol) of a 1 M THF solution of lithium triethylborohydride. After 15 hours, the reaction was quenched by addition of 7.39 mL of water. The reaction was diluted with 35 mL of chloroform, and poured into a separatory funnel. The mixture was diluted with dichloromethane and washed with saturated aqueous NaCl solution. The organic phase then was dried over sodium sulfate. The mixture was concentrated in vacuo and purified by flash chromatography on silica gel, eluding with 1:3 ethyl acetate/hexane to give pure product as a clear oil (0.73 g, 79percent yield). |
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