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CAS No. : | 2632-65-7 | MDL No. : | MFCD00156245 |
Formula : | C10H14N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | URAARCWOADCWLA-UHFFFAOYSA-N |
M.W : | 162.23 | Pubchem ID : | 808841 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.49 |
TPSA : | 29.26 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) : | -5.24 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 1.5 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.96 |
Solubility : | 0.176 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.15 |
Solubility : | 0.114 mg/ml ; 0.000701 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.47 |
Solubility : | 0.546 mg/ml ; 0.00337 mol/l |
Class : | Soluble |
PAINS : | 2.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
85% | With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 9 h; Inert atmosphere; Schlenk technique | General procedure: The nitrophenyl analogue 7a–7e (7.5 mmol) was dissolved in ethanol (50 mL), and to this solution was added 10percent Pd/C (0.2 g). The reaction mixture was stirred at room temperature under an atmosphere of H2 for 9 h. After completion of the reaction, the resulting mixture was filtered through Celite. The filtrate was concentrated under high vacuum to afford the desired aniline derivatives 8a–8e. |
80% | With ammonium hydroxide; sodium dithionite In water for 0.25 h; Reflux | General procedure: To a solution of 1-(substituted) 4-nitrobenzene IVa,b,e,f(0.01 mol) in NH4OH (20 mL, 30percent), a solution of sodium dithionite(7 g, 0.04 mol) in water (30 mL) was quickly added, the reactionmixture was refluxed for 15 min. After cooling, the crude productwas filtered, washed and crystallized from methylene chloride toyield target compounds Va,b,e,f. 4-(Pyrrolidin-1-yl) aniline Vb Yield 80percent as yellow oil, (as reported) [66] . |
55% | With sodium hydroxide In ethanol; acetic acid; ethyl acetate | 2) 4-(Pyrrolidin-1-yl)-phenylamine (8). To a solution of 7 in ethanol (20 mL) was added 10 wt percent Pd on carbon (Degussa) (25 mg, 23 .box.mol). Glacial acetic acid (2-3 drops) was added to the reaction. The reaction was placed under a H2 atmosphere and stirred for 16 hours, after which the reaction mixture was filtered through a pad of celite. The filtrate was evaporated, and the residue then dissolved in ethyl acetate (20 mL) and washed with 2N HCl (aq. 15 mL). The aqueous phase was isolated and then basified by the addition of 2N NaOH (aq. 20 mL). The aqueous layer was extracted with ethyl acetate (20 mL*2). The ethyl acetate extracts were dried over anhydrous magnesium sulfate, filtered, and evaporated to give crude 8 as a yellow oil (642 mg, 55percent for 2 steps). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With palladium 10% on activated carbon; hydrazine hydrate In ethanol for 12 h; Reflux | The second step: to install a magnetic stir, thermometer, condenser 500mL three-necked flask is addedThe first step in the reaction of 10.0g of 4-nitrophenyl pyrrolidine powder, 1.5g of 10percent mass fraction ofPd / C, was added 150mL ethanol as a solvent, to give a uniform suspension with stirring. After heating to reflux,The suspension was slowly added dropwise 32.0g mass fraction of 80percent hydrazine hydrate, stirring continued at reflux for 12h. ReactionIs completed, the reaction solution was filtered hot to remove Pd / C, the filtrate was concentrated under reduced pressure to 1/4 of its original volume, in a nitrogen atmosphereUnder cooling and crystallization, to give a gray crystalline 4-amino-phenyl pyrrolidine 6.8g, 80percent yield;; |
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