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CAS No. : | 56375-79-2 | MDL No. : | MFCD00011847 |
Formula : | C13H30ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IPILPUZVTYHGIL-UHFFFAOYSA-M |
M.W : | 235.84 | Pubchem ID : | 91822 |
Synonyms : |
Methyltributylammonium chloride
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.83 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.6 cm/s |
Log Po/w (iLOGP) : | -2.1 |
Log Po/w (XLOGP3) : | 0.2 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | 0.26 |
Log Po/w (SILICOS-IT) : | 3.39 |
Consensus Log Po/w : | 0.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.83 |
Solubility : | 34.5 mg/ml ; 0.146 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.24 |
Solubility : | 411.0 mg/ml ; 1.74 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -5.13 |
Solubility : | 0.00174 mg/ml ; 0.00000738 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.49 |
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 |
---|---|---|
100% | In dichloromethane at 20℃; for 24h; Schlenk technique; Glovebox; | |
In lithium hydroxide monohydrate at 20℃; | ||
462 g | In lithium hydroxide monohydrate | 2.1; 2.2; 2.3; 2.4; 2.5 Example 2: tri-n-butylmethylammonium bis(trifluoromethanesulfonyl)imide salt (TBMA · TFSI) Step 1, take 287gLiTFSI completely dissolved in water configured as a mass percentage concentration of 50% of the aqueous solution; Step two, take 236g tributylmethyl ammonium chloride (TBMACl) is completely dissolved in water configured as a mass percentage concentration of 50% of the aqueous solution; (3) mixing the aqueous solution products obtained in steps (1) and (2) to obtain a crude product; Step 4: the crude product is obtained in step 3, washed with water for 3 times, emulsified by heating, and heated to 70 DEG C for demulsification, and high purity product is obtained after liquid separation; Step 5: The high-purity product obtained in Step 4 was vacuum dried at 100 ° C for 10 hours to obtain 462 g of a colorless liquid TBMA TFSI product (melting point: about 27 ° C), purity 99.93%, water content 60 ppm, |
In lithium hydroxide monohydrate | ||
1930 g | In dichloromethane; lithium hydroxide monohydrate at 40℃; for 2h; Large scale; | 1 Example 1: Lithium salt:ammonium salt=1.1:1 (molar ratio), 1000g tributylmethylammonium chloride and 10g PEG400 were dissolved in 500mL dichloromethane,1330gLithium bistrifluoromethanesulfonimide was dissolved in 2660 ml of water.The aqueous solution was slowly added to the organic solution while stirring vigorously to make the two phases fully contact, and the reaction was carried out at 40 degrees for 2 hours. It was moved into the extraction kettle and left to stand for stratification, and an ultrasonic tip was set at the interface of the two phases. The phase interface was broken by the emulsification effect of ultrasonic, and the two phases were further reacted for 2 hours; the aqueous phase was separated, and the organic phase was washed with water for several times. The organic phase was concentrated to recover methylene chloride, and the obtained ionic liquid was vacuum-dried at 100 degrees for 5 hours to remove solvent residues to obtain 1930 g of the final product tributylmethylammonium bis-trifluoromethanesulfonimide salt with a yield of more than 95% and a purity of more than 99%. %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; water | 1 Example 1 Synthesis of tributyl(methyl)ammonium octafluoropentoxybutanesulfonate For the salt exchange, the substance obtained from the first reaction is dissolved in water and reacted with an equivalent amount of tributyl(methyl)ammonium chloride, likewise dissolved in water, with addition of dichloromethane (1 ml/g of product). After phase separation, the aqueous phase is extracted three times with CH2Cl2. The product-containing, organic phase is washed 5 times with DI water. The solvent is removed at 80° C. in vacuo, and the product is obtained as a viscous, pale-yellow liquid. (0183) 1H NMR (400 MHz, DMSO-d6) δ=7.02 (tt, J=50.3, 5.7, 1H), 4.05 (t, J=14.9, 2H), 3.56 (t, J=5.8, 2H), 3.33-3.11 (m, 6H), 2.98 (s, 3H), 2.42 (t, J=7.1, 2H), 1.80-1.45 (m, 10H), 1.32 (h, J=7.3, 6H), 0.94 (t, J=7.4, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol at 80℃; for 18h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethyl acetate at 20℃; | 10-11; 6 [Example 6] General procedure: To 200.0 g of an aqueous solution of trin-butylbenzylammonium chloride salt of 50% by weight, 100 mL of ethyl acetate, 60.0 g of lithium bis (fluorosylphonyl) imide were added to a mixture obtained by dissolving in 60.0 g of ion-exchanged water and stirred at room temperature. The lower layer separated into two layers was separated. A 10% by mass aqueous citric acid solution was added to the lower layer, stirred at 50 ° C. and the lower layer separated into two layers was separated again. After performing this operation three times, by-products were removed by washing with ion exchange water at 50 ° C., and vacuum drying to obtain alkylbenzylammonium = bis (fluorosulfonyl) imide. The resulting ionic liquid is represented by the formula (2) -(d) of cationic K+(R1= benzyl, R2, R 3, R4= n- butyl), and anion A-is an FSI anion. For ionic liquids, the total amine number was measured, and the color number APHA at 85 ° C. × before and after the test for 3 weeks was measured. The results are shown in Table 1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 20 - 85℃; | 1-4; 1-3 Preparation method of tributylmethylammonium bis(trifluoromethanesulfonyl) imide salt, the operation steps are: S1: Slowly add 28g of methyltributylammonium chloride dropwise to 34g of bis(trifluoromethanesulfonylsulfonyl) at room temperature to control the reaction temperature;S2: Separation of oil phase and aqueous phase after completion of reaction: 140g of weakly polar solvent was used to extract the aqueous phase and combine the organic phase;S3: Wash repeatedly with water until chloride ions are not detected and pH to 7;S4: Atmospheric distillation to remove the weak polar solvent, and then vacuum to further remove the weak polar solvent to obtain tributylmethylammonium bis(trifluoromethanesulfonyl) imide salt.The dropwise addition time of methyltributylammonium chloride is 1.5h.The reaction temperature is 85 °C and the reaction time is 2h.The weakly polar solvent is toluene. |