[ CAS No. 14433-76-2 ] {[proInfo.proName]}

Name: 14433-76-2|N,N-Dimethylcapramide|98%
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Quality Control of [ 14433-76-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 14433-76-2 ]

Product Details of [ 14433-76-2 ]

CAS No. :	14433-76-2	MDL No. :	MFCD00043725
Formula :	C₁₂H₂₅NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNXNKTMIVROLTK-UHFFFAOYSA-N
M.W :	199.33	Pubchem ID :	26690
Synonyms :

Calculated chemistry of [ 14433-76-2 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.89
TPSA :	20.31 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	3.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.193 mg/ml ; 0.000967 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0141 mg/ml ; 0.0000709 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0537 mg/ml ; 0.000269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.58

Safety of [ 14433-76-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 14433-76-2 ]

* 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.

Downstream synthetic route of [ 14433-76-2 ]

[ 14433-76-2 ] Synthesis Path-Downstream 1~37

1
[ 14433-76-2 ]
[ 1120-24-7 ]

Yield	Reaction Conditions	Operation in experiment
97%	With tris(pentafluorophenyl)borate; [Ru(1,1,1-tris(di(3,5-dimethoxyphenyl)phosphino-methyl)ethane)(trimethylenemethane)]; hydrogen; In tetrahydrofuran; at 160℃; under 75007.5 Torr; for 16h;	(0084) The hydrogenolysis of N,N-dimethyldecylamine works best with a 1:2 molar ratio of [Ru(triphos-(OMe)2)TMM] and B(C6F5)3. Thus, when N,N-dimethyldecylamine (1.0 mmol) was reacted at 160 C. under an atmosphere of H2 (100 bar) with [Ru(triphos-(OMe)2)TMM] (10 mumol) and 2 mol % B(C6F5)3, a conversion of 99% of the amide was observed. The reaction produced 3% decanol and 97% dimethyldecylamine.

Reference： [1]Patent: US2019/345178,2019,A1 .Location in patent: Paragraph 0083-0084
[2]Journal of Organic Chemistry,2016,vol. 81,p. 3619 - 3628
[3]Chemical Communications,2007,p. 4916 - 4918
[4]Journal of the American Chemical Society,1959,vol. 81,p. 678
[5]Analytical Chemistry,1991,vol. 63,p. 2520 - 2525
[6]Tetrahedron Letters,1997,vol. 38,p. 1717 - 1720
[7]Journal of applied chemistry of the USSR,1980,vol. 53,p. 1398 - 1401
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation),1980,vol. 53,p. 1834 - 1837

2
[ 14433-76-2 ]
[ 113860-70-1 ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 1456,1458

3
[ 14433-76-2 ]
[ 62-53-3 ]
[ 110357-22-7 ]

Reference： [1]Chemische Berichte,1959,vol. 92,p. 837,846

4
[ 109-97-7 ]
[ 14433-76-2 ]
[ 89789-55-9 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

5
[ 628-71-7 ]
[ 14433-76-2 ]
[ 84907-65-3 ]

Reference： [1]Chemistry Letters,1983,p. 35 - 36

6
[ 14433-76-2 ]
[ 3839-31-4 ]
[ 125828-13-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1994,p. 257 - 262

7
[ 14433-76-2 ]
[ 64670-05-9 ]
[ 100420-13-1 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 4767 - 4776
[2]Chemistry Letters,1985,p. 1145 - 1148

8
[ 14433-76-2 ]
[ 112-30-1 ]
[ 1120-24-7 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2438 - 2443
[2]Journal of Organic Chemistry,2018,vol. 83,p. 6006 - 6014

9
[ 112-13-0 ]
[ 124-40-3 ]
[ 14433-76-2 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622
[2]Analytical Chemistry,1991,vol. 63,p. 2520 - 2525
[3]Chemical Communications,2007,p. 4916 - 4918

10
[ 14433-76-2 ]
[ 536-74-3 ]
[ 84907-66-4 ]

Reference： [1]Chemistry Letters,1983,p. 35 - 36

11
[ 14433-76-2 ]
((E)-Dec-1-enyl)-dimethyl-amine [ No CAS ]

Reference： [1]Angewandte Chemie,1996,vol. 108,p. 1662 - 1664

12
[ 1618-26-4 ]
[ 14433-76-2 ]
1,1-Bis-methylsulfanyl-undecan-2-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 9572 - 9577

13
[ 1618-26-4 ]
[ 14433-76-2 ]
[ 171897-83-9 ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 9572 - 9577

14
[ 14433-76-2 ]
[ 112-31-2 ]

Yield	Reaction Conditions	Operation in experiment
> 99%Chromat.	With C11H25AlNO4(1-)*Na(1+); In tetrahydrofuran; toluene; at 0 - 20℃; for 0.5h;	General procedure: The following experimental procedure describes a representative example of the partial reduction of N,N-dimethylbenzamide to benzaldehyde. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum,was charged with N,N-dimethylbenzamide (0.07 mL,0.5 mmol) and THF (5 mL). After cooling to 0 C, piperidine-modified Red-Al (2.5 mL, 0.4 M 1.0 mmol) was added dropwise and the mixture was stirred for 30 min at room temperature. The reaction was quenched with 1 N aqueous HCl (5 mL) and the product was extracted with diethyl ether (10 mL). The organic layer was dried over anhydrous magnesium sulfate. GC analysis showed quantitative conversion to benzaldehyde. All products listed in Table 2 were confirmed through comparison with the GC data of authentic samples.
> 99%Chromat.	With benzoic acid ethyl ester; copper diisobutyl-t-butoxyaluminum hydride; In tetrahydrofuran; at 20℃; for 12h;Inert atmosphere;	General procedure: The following experimental procedure for the chemoselective partial reduction of ethyl benzoate and N,N-dimethyl 3-toluamide is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with ethyl benzoate (0.07mL, 0.5mmol), N,N-dimethyl 3-toluamide (0.08mL, 0.5mmol) and 5mL THF. After CDBBA (9.01mL, 0.44M soln. 4.0mmol) was slowly added and stirred for 12h at room temperature. The reaction was quenched by aqueous 1N HCl (10mL) and extracted with diethyl ether (2×10mL). The combined organic layers were dried over MgSO4. GC analysis showed a 97% recovery yield of ethyl benzoate and 95% yield of 3-methylbenzaldehyde. All products in Table 2 were confirmed through comparison with GC data of authentic sample.

Reference： [1]Tetrahedron Letters,1997,vol. 38,p. 1717 - 1720
[2]Angewandte Chemie,1996,vol. 108,p. 1662 - 1664
[3]Bulletin of the Korean Chemical Society,2015,vol. 36,p. 1919 - 1921
[4]Tetrahedron Letters,2018,vol. 59,p. 2335 - 2340

15
[ 14433-76-2 ]
(Z)-N,N,N',N'-Tetramethyl-icos-10-ene-10,11-diamine [ No CAS ]

Reference： [1]Chemical Communications,1998,p. 711 - 712
[2]Organic and Biomolecular Chemistry,2004,vol. 2,p. 3006 - 3017

18
[ 51892-25-2 ]
[ 68-12-2 ]
[ 14433-76-2 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 1709 - 1714

19
[ 14433-76-2 ]
11-(N,N-dimethyl)amino-10-eicosanone [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2004,vol. 2,p. 3006 - 3017
[2]Chemical Communications,1998,p. 711 - 712

20
[ 14433-76-2 ]
[ 89789-57-1 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

21
[ 14433-76-2 ]
[ 89789-65-1 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

22
[ 14433-76-2 ]
[ 89789-74-2 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

23
[ 14433-76-2 ]
[ 89789-83-3 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

24
[ 14433-76-2 ]
[ 687614-06-8 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2619 - 2622

25
[ 14433-76-2 ]
[ 7447-24-7 ]

Reference： [1]Journal of the American Chemical Society,1959,vol. 81,p. 678

26
[ 14433-76-2 ]
[ 112-30-1 ]
[ 7516-82-7 ]
[ 1120-24-7 ]
[ 7396-58-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen; dimethyl amine;CuCr catalyst (Leuna 1970T); at 250℃; under 7500.75 Torr;Product distribution / selectivity;	EXAMPLE 1In a fixed bed reactor containing 15 g of CuCr catalyst (Leuna 1970T) a mixture of <strong>[14433-76-2]N,N-dimethyldecylamide</strong>, DMA and H2 is introduced. The mixture with a molar composition of amide/auxiliary amine/H2 of 1/3/120 is preheated and introduced continuously at the catalyst bed at a rate of 15 g amide/h. The reactor is heated at 250 C. and operated at 10 bars. At the outlet, the product containing the amine is separated from the gas by condensation. The liquid outlet is analysed using gaschromatography, the composition (area%) is displayed in table 1. By a simple methylation reaction, N-methyldecylamine can be converted to N,N-dimethyidecylamine reducing the side products to less than 1%.
0.1%Chromat.; 2.7%Chromat.; 96.3%Chromat.; 0.7%Chromat.	With hydrogen; dimethyl amine;CuCr catalyst Leuna 1970T; at 250℃; under 7500.75 Torr;Gas phase;Product distribution / selectivity;	Example 1: In a fixed bed reactor containing 15 g of CuCr catalyst (Leuna 1970T) a mixture of <strong>[14433-76-2]N,N-dimethyldecylamide</strong>, DMA and H2 is introduced. The mixture with a molar composition of amide/auxiliary amine/H2 of 1/3/120 is preheated and introduced continuously at the catalyst bed at a rate of 15 g amide/h. The reactor is heated at 2500C and operated at 10 bars. At the outlet, the product containing the amine is separated from the gas by condensation. The liquid outlet is analysed using gaschromatography, the composition (area%) is displayed in table 1. By a simple methylation reaction, N-methyldecylamine can be converted to N,N-dimethyldecylamine reducing the side products to less than 1 %.
	With hydrogen;CuCr catalyst (Leuna 1970T); at 250℃; under 7500.75 Torr;Product distribution / selectivity;	Comparative Example A In the same reactor set up, example 1 is repeated except for the DMA addition. The selectivity towards N,N-dimethyidecylamine is reduced to 92.5%, mainly at expense of N-methyididecylamine and decanol.

2.0%Chromat.; 0.4%Chromat.; 92.5%Chromat.; 4.7%Chromat.

With hydrogen;CuCr catalyst Leuna 1970T; at 250℃; under 7500.75 Torr;Gas phase;Product distribution / selectivity;

Comparative example AIn the same reactor set up, example 1 is repeated except for the DMA addition. The selectivity towards N,N-dimethyldecylamine is reduced to 92.5 %, mainly at expense of N-methyldidecylamine and decanol.

Reference： [1]Patent: US2006/287556,2006,A1 .Location in patent: Page/Page column 4
[2]Patent: WO2006/136204,2006,A1 .Location in patent: Page/Page column 11-12
[3]Patent: US2006/287556,2006,A1 .Location in patent: Page/Page column 5
[4]Patent: WO2006/136204,2006,A1 .Location in patent: Page/Page column 14

27
[ 14433-76-2 ]
[ 112-30-1 ]
[ 1120-24-7 ]
[ 7396-58-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;CuCr-type catalyst (Leuna 1970T); at 250℃; under 7500.75 Torr;Gas phase;Product distribution / selectivity;	Comparative example A In the same reactor set up, example 1 is repeated except for the DMA addition. The selectivity towards N,N-dimethyldecylamine is reduced to 92.5 %, mainly at expense of N-methyldidecylamine and decanol. Table 5:product distribution (Gc analysis, area%) N,N-dimethyl decylamine N-methyl decylamine N-methyl didecylamine N,N-dimethyl decylamide decanol 92.5 0.4 4.7 Nd 2.0 Nd: not detected

Reference： [1]Patent: EP1736463,2006,A1 .Location in patent: Page/Page column 7

28
[ 14433-76-2 ]
[ 7516-82-7 ]
[ 1120-24-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen; dimethyl amine;CuCr-type catalyst (Leuna 1970T); at 250℃; under 7500.75 Torr;Gas phase;Product distribution / selectivity;	Example 1 In a fixed bed reactor containing 15 g of CuCr catalyst (Leuna 1970T) a mixture of <strong>[14433-76-2]N,N-dimethyldecylamide</strong>, DMA and H2 is introduced. The mixture with a molar composition of amide/auxiliary amine/H2 of 1/3/120 is preheated and introduced continuously at the catalyst bed at a rate of 15 g amide/h. The reactor is heated at 250C and operated at 10 bars. At the outlet, the product containing the amine is separated from the gas by condensation. The liquid outlet is analysed using gaschromatography, the composition (area%) is displayed in table 1. By a simple methylation reaction, N-methyldecylamine can be converted to N,N-dimethyldecylamine reducing the side products to less than 1%. Table 1:product distribution (GC analysis, area%) N,N-dimethyl decylamine N-methyl decylamine N-methyl didecylamine N,N-dimethyl decylamide Decanol 96.3 2.7 0.7 Nd 0.1 Nd: not detected

Reference： [1]Patent: EP1736463,2006,A1 .Location in patent: Page/Page column 6

29
[ 14433-76-2 ]
[ 1196877-69-6 ]

Yield	Reaction Conditions	Operation in experiment
100%		N,N-Dimethyldecanamide (1.0g, 5.02mmol) was slowly added to an initially stirred mixture of phosphorus trichloride (1.0ml, 11.4mmol) and phosphorous acid (0.42g, 5.12mmol). The mixture was heated at 70C for 2h. After cooling the excess phosphorous trichloride was decanted off and the residue hydrolyzed by the careful addition of plenty of water. This mixture was left to stir for at least 2h, filtered, and the filtrate evaporated to dryness under reduced pressure. The precipitate was taken up in 20ml of water and heated at 100C for 1 h, followed by filtration of the hot solution. The water was evaporated and the desired product was isolated as a colorless solid (1.73g, quant).1H NMR (300MHz, D2O): delta = 0.84 (t, J= 6.72Hz, 3H), 1.26 (m, 8H), 1.31 (d, J = 3.94Hz, 4H), 1.55 (dd, J = 2.28, 4.34Hz, 2H), 2.00 (m, 2H), 3.063 (s, 6H)ppm. 13C NMR (75MHz, D2O): delta = 13.46, 22.16, 28.69, 28.75, 28.92, 29.14, 30.06, 31.34, 31.41, 41.80, 70.04 (t, J = 108.65Hz, 1C)ppm. 31P NMR (121 MHz, D2O): delta = 3.71 ppm. HRMS: m/z calcd. for C12H28NO6P2: 344.1397, found: 344.1389.
100%		Lambda/,Lambda/-Dimethylhexanamide (1.5g, 10.6mmol) was slowly added to an initially stirred mixture of phosphorus trichloride (2.8ml, 32.2mmol) and phosphorous acid (1.15g, 14.0mmol). The mixture was heated at 7O0C for 2h. After cooling the excess phosphorous trichloride was decanted off and the residue hydrolyzed by the careful addition of plenty of water. This mixture was left to stir for at least 2h, filtered, and the filtrate evaporated to dryness under reduced pressure. The precipitate was taken up in 20ml of water and heated at 1000C for 1h, followed by filtration of the hot solution. The water was evaporated and the desired product was isolated as a colorless solid (1.64g, 54%). 1H NMR (300MHz, D2O): delta = 0.83 (t, J =6.26Hz, 3H), 1.27 (tt, J = 3.50, 7.24Hz, 4H), 1.50 (qd, J = 7.04, 6.98, 8.70Hz, 2H), 1.98 -2.04 (m, 2H), 3.03 (s, 6H)ppm. 13C NMR (75MHz, D2O): delta = 13.22, 21.58, 23.00, 28.93,31.54, 42.07, 69,18ppm. 31P NMR (121MHz, D2O): delta = 4.66ppm. HRMS: m/z calcd. for CaH22NO6P2: 290.0917, found: 290.0904.

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7560 - 7563
[2]Patent: EP2289900,2011,A1 .Location in patent: Page/Page column 12
[3]Patent: WO2011/23624,2011,A1 .Location in patent: Page/Page column 22; 23

30
[ 334-48-5 ]
[ 124-40-3 ]
[ 14433-76-2 ]

Yield	Reaction Conditions	Operation in experiment
		Example 3Preparation of N,N.dimethyldecanamideA 500 ml three-neck flask with gas inlet tube, stirrer, internal thermometer and pressure equalizer was initially charged with 172 g of decanoic acid (1 mol) which were cautiously neutralized with 112.5 g of dimethylamine (as a 40% aqueous solution). In an exothermic reaction, the decanoic acid N,N-dimethylammonium salt formed. The solids content of the pasty, aqueous formulation of the salt was 76% by weight. A dilution of the salt to 55% by weight was undertaken by adding further water to an aliquot of this solution.In addition to the aqueous solutions, for comparison, the anhydrous ammonium salt was prepared and exposed to microwave radiation under the same conditions. A pressure vial was initially charged with 1.72 g of decanoic acid (0.01 mol) with dry ice cooling, and then admixed rapidly with 0.45 g of condensed dimethylamine (0.01 mol) by means of a glass pipette precooled by dry ice. The vial was immediately closed and then thawed cautiously with water cooling, which formed the decanoic acid N,N-dimethylammonium salt. To complete the salt formation, the mixture was shaken vigorously and stirred with a magnetic stirrer bar.2 ml of the ammonium salt or of the aqueous solutions thereof were in each case heated to a temperature of 240 C. in the microwave reactor, which established a pressure of about 20 bar. On attainment of thermal equilibrium (after approx. 1 minute), the samples were kept at this temperature and this pressure under further microwave irradiation for ten minutes. By means of 1H NMR signal integration, the relative proportions of reactants and product in the reaction mixture were determined. The conversion rates achieved are reproduced in the last column of table 3. TABLE 3 Decanoic acid Water Molar Conversion to N,N-dimethyl- [% by ratio of N,N-dimethyl- Reaction ammonium salt wt.] acid:amine decanamide (9) 100% by wt. 0 1:1 15 mol % (10) 65% by wt. 35 1:1 26 mol % (11) 49% by wt. 51 1:1 35 mol %

Reference： [1]Patent: US2011/89021,2011,A1 .Location in patent: Page/Page column 9

31
[ 334-48-5 ]
[ 68-12-2 ]
[ 14433-76-2 ]

Reference： [1]European Journal of Organic Chemistry,2013,p. 1218 - 1222

32
[ 111-87-5 ]
[ 127-19-5 ]
[ 14433-76-2 ]

Yield	Reaction Conditions	Operation in experiment
94%	With C19H26ClIrNOP; potassium tert-butylate; In toluene; at 80℃; for 12h;Schlenk technique; Inert atmosphere; Sealed tube; Green chemistry;	General procedure: To a 5 mL dried Schlenk tube was added with iridium complex 1b (2.7 mg, 0.5 mol %), KOtBu (134 mg, 1.2 mmol), Benzyl alcohol 2a (103 muL, 1 mmol), and N,N-dimethylacetamide 3a (150 muL, 2.0 mmol) under an argon atmosphere, followed by toluene (1.0 mL). The flask was sealed tightly with a teflon plug under an argon atmosphere, and the solution stirred in a 80 C oil bath for 12 h. Then the reaction mixture was cooled to room temperature, and the solvent was removed under high vacuum. The residue was dissolved in dichloromethane and filtrated though celite. The filter was collected and the volatiles were removed under reduced pressure. The residue was purified by silica gel column chromatography using ethyl acetate/petroleum ether (1:4) to afford the product 4a, colorless oil, isolated yield: 92%, 160 mg.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 2919 - 2921
[2]Organic Letters,2013,vol. 15,p. 1144 - 1147
[3]Organic and Biomolecular Chemistry,2016,vol. 14,p. 9215 - 9220

33
[ 14433-76-2 ]
[ 223801-43-2 ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 3655 - 3659
Angew. Chem.,2017,vol. 129,p. 3709 - 3713,5

34
[ 506-59-2 ]
[ 112-13-0 ]
[ 14433-76-2 ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 3655 - 3659
Angew. Chem.,2017,vol. 129,p. 3709 - 3713,5

35
[ 14433-76-2 ]
[ 6921-34-2 ]
C₁₉H₃₃N [ No CAS ]

Reference： [1]Chemical Science,2017,vol. 8,p. 7492 - 7497

36
[ 14433-76-2 ]
[ 112-30-1 ]

Yield	Reaction Conditions	Operation in experiment
42%	With ethanol; sodium; In hexane; paraffin oil; at 0℃; for 0.0833333h;Inert atmosphere;	10mL single-mouth bottle, nitrogen protection,Add 0.50 mmol of compound 1i, 2.5 mL of n-hexane,10 mmol of ethanol, 10 mmol of sodium dispersion reagent (34.1 wt%, paraffin suspension, particle size <100 mum), stirred at 0 C for 5 min, and raised to room temperature.The reaction was quenched with saturated aqueous sodium bicarbonate.Add diethyl ether and saturated brine to extract.The organic phase is dried, concentrated, and separated by column chromatography.33.9mg of target compound 2i,The yield was 42%.

Reference： [1]Patent: CN110054538,2019,A .Location in patent: Paragraph 0163-0166

37
[ 14433-76-2 ]
1-((5-phenylpent-1-en-2-yl)oxy)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide [ No CAS ]
C₂₁H₃₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With water; In toluene; at 80℃; for 3h;	the reaction formula of this embodiment is as follows:In a 25 ml reaction flask, add compound 1a (0.3mmol, 0.1561g), compound 2j (3mmol, 0.5980g), water 1.5 muL), toluene (1.5mL) to dissolve the above materials, and stir the reaction at 80 C. The reaction time is 3h After the reaction was completed, the solvent was removed by spin-drying, and the residue was subjected to flash column chromatography (PE: EA = 30: 1) to obtain pure 3aj (0.0850 g) with a yield of 85%.

Reference： [1]Patent: CN110668937,2020,A .Location in patent: Paragraph 0100-0103

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 14433-76-2 ] {[proInfo.proName]}

Quality Control of [ 14433-76-2 ]

Related Doc. of [ 14433-76-2 ]

Product Details of [ 14433-76-2 ]

Calculated chemistry of [ 14433-76-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 14433-76-2 ]

Application In Synthesis of [ 14433-76-2 ]

[ 14433-76-2 ] Synthesis Path-Downstream 1~37

Related Functional Groups of [ 14433-76-2 ]

Aliphatic Chain Hydrocarbons

Amides

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 14433-76-2 ]