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CAS No. : | 103-49-1 | MDL No. : | MFCD00004770 |
Formula : | C14H15N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWLUMTFWVZZZND-UHFFFAOYSA-N |
M.W : | 197.28 | Pubchem ID : | 7656 |
Synonyms : |
Bisbenzylamine
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.5 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 2.74 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 2.67 |
Log Po/w (MLOGP) : | 3.34 |
Log Po/w (SILICOS-IT) : | 3.45 |
Consensus Log Po/w : | 2.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.167 mg/ml ; 0.000845 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.526 mg/ml ; 0.00266 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.78 |
Solubility : | 0.000328 mg/ml ; 0.00000166 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501 | UN#: | 2735 |
Hazard Statements: | H302-H314-H411 | 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 |
---|---|---|
83% | at 20 - 140℃; for 26 h; | Preparation Example: Preparation Acetic acid 2-dibenzylamino-ethyl ester; Stepi : 0.5 gram of dibenzylamine (2.5 mmol), 0.446 gram of ethylenecarbonate (5 mmol) and 0.215 gram of tetraethylammoniumiodide (083 mmol) were mixed together at room temperature. The solid mixture was then heated at 1409C and the resulting suspension was stirred at this temperature for 26 hours. The reaction mixture was diluted with ethyl acetate and extracted with 1 OmL of a 0.5M solution of sodium hydroxide. The aqueous phase was washed with ethyl acetate and the combined organic phases were washed twice with brine. The organic phase was dried on magnesium sulfate, filtered, concentrated under reduced pressure and purified by flash chromatography on silica gel (eluant: ethylacetate/hexane 1/2) to afford 0.5 gram of N, N- dibenzyl-2-aminoethanol (yield: 83percent) as an oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With [2-(4-hydroxymethyl)phenyl-4,4-(dimethyloxazole)Ru(CH3CN)4]PF6 In diethyl ether; water at 20℃; for 0.7 h; | General procedure: A solution of amine (0.3 mmol in 4.0 mL Et2O) was added to a solution of Ru(II)-hm-pheox 3 ( 0.0075 mmol, 2.5 molpercent) in water ( 1.0 mL), then EDA (0.3 mmol, 1.0 equiv.) was injected and the biphasic reaction mixture was stirred at room temperature. At the end of reaction, the ether layer was removed by decantation and the water-soluble catalyst washed three times with ether (3 x 5.0 mL). The collected ether phase which contain the aminoester product was dried over anhydrous Na2SO4 and evaporated under reduced pressure. The products in most cases were pure enough and there is no need for further purification. The water phase which contain the catalyst was recycled several times. The 2-piperazinone product was purified by using column chromatography on silica gel (by using CH3OH only as eluent). |
97% | With porous-polymer-supported ruthenium(II)-phenyloxazoline complex catalyst In dichloromethane at 20℃; for 0.25 h; Inert atmosphere | General procedure: A definite amount of polymer-supported ruthenium(II)-pheox complex cat. A was evacuated and backfilled with argon. The reaction flask was charged with (0.3 mmol) of amines dissolved in CH2Cl2 (3 mL) by injection through the side arm of the flask and the reaction flask was cooled in ice bath. Ethyldiazoacetate (0.035mL, 0.33 mmol) was slowly inserted and the reaction was stirred for 15 min at room temperature. The reaction product was isolated by centrifugation and the catalyst was separated by washing with acetonitrile and hexane respectively and dried under vacuum to be ready for the next use. The product in the filtrate was concentrated to afford the desired product in a pure form without further purification. |
94% | With 1-methylimidazolium tetrafluoroborate In neat (no solvent) at 20℃; for 2 h; | General procedure: To a mixture of amine (2 mmol) and ethyl diazoacetate (see Table 1 for equivalents), [Hmim][BF4] (10 mol percent) was added. The mixture was stirred at room temperature until the completion of the reaction, as indicated by TLC. Next, H2O and CH2Cl2 were added. The mixture was decanted, the products being soluble in CH2Cl2. The ionic liquid being soluble in H2O was isolated after drying under vacuum and was reused in subsequent reactions. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97.3% | at 25℃; for 16 h; | Dibenzylamine (VI-1) (4.7 g, 23.9 mmol) was dissolved in dichloromethane (10 ml), ethyl bromoacetate (V-1) (2.0 g, 12 mmol) was added with stirring at 25 ° C, a white solid precipitates. Continue to stir about 16h, TLC monitoring reaction is completed, filtered, the filter cake was washed with dichloromethane, the filtrate was concentrated under reduced pressure to give a crude solid, recrystallization from petroleum ether / ethyl acetate (100: 1) gave 3.3 g of a white solid, yield 97.3percent. |
67% | for 12 h; Reflux; Inert atmosphere | Exam le 9To a solution of dibenzylamine 63 (13.8 mL, 71 .9 mmol, 1 .1 equiv) in absolute ethanol (50 mL), ethyl bromoacetate (7.25 mL, 65.4 mmol) is added. The reaction mixture is refluxed for 12 h under argon. After evaporation under vaccum of most of the ethanol, 1 N sodium hydroxide (100 mL) and dichloromethane (700 mL) are added, and the phases separated. The organic layer is washed with water (100 mL), brine (100 mL) and dried (anhydrous Na2SO4). The crude product is crystallized from ethanol/water to give 64 (12.50g, 67percent yield) as white needle solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | at 140℃; for 0.333333 h; Microwave irradiation | To a stirred solution of ethyl chloroacetate (1.0 g, 8.16 mmol) in EtOH (5.0 mL), dibenzylamine (2.09 g, 10.6 mmol) was added and the mixture heated at 140 °C in a microwave reactor for 20 min. After evaporation of the solvent, the crude was dissolved in CC12 and washed with a l.O M KOH solution and brine, then dried over Na2S04, filtered, and concentrated in vacuo to give a crude product, as an oil. Purification by column chromatography using a Teledyne ISCO apparatus, eluting with Cy:EtOAc (98:2), gave the title compound (1.85 g, 80percent), as a white solid. MS (ESI) m/z: 284 [M-H]+ [1HNMR as previously reported in literature: Synthesis, 1985, 9, 850-855]. |
80% | at 140℃; for 0.333333 h; Microwave irradiation | Step 1. Preparation of ethyl 2-(dibenzylamino)-acetate To a stirred solution of ethyl chloroacetate (1.0 g, 8.16 mmol) in EtOH (5.0 mL), dibenzylamine (2.09 g, 10.6 mmol) was added and the mixture heated at 140° C. in a microwave reactor for 20 min. After evaporation of the solvent, the crude was dissolved in CH2Cl2 and washed with a 1.0 M KOH solution and brine, then dried over Na2SO4, filtered, and concentrated in vacuo to give a crude product, as an oil. Purification by column chromatography using a Teledyne ISCO apparatus, eluting with Cy:EtOAc (98:2), gave the title compound (1.85 g, 80percent), as a white solid. MS (ESI) m/z: 284 [M-H]+[1H NMR as previously reported in literature: Synthesis, 1985, 9, 850-855]. |
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