3616-56-6|2,2-Diethoxy-N,N-dimethylethanamine| Ambeed

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
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+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

Structure of 3616-56-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size	Price	VIP Price	US Stock	Global Stock	In Stock
{[ item.pr_size ]}		Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

{[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

Quality Control of [ 3616-56-6 ] Purity: 97% SDS Specification

COA

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

NMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

CNMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

HPLC

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

LC-MS

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

1-2 Day Shipping
High Quality
Technical Support

Product Details of [ 3616-56-6 ]

CAS No. :	3616-56-6
Formula :	C₈H₁₉NO₂
M.W :	161.24
SMILES Code :	CCOC(OCC)CN(C)C
MDL No. :	MFCD00009232
InChI Key :	SSFAUOAQOOISRQ-UHFFFAOYSA-N
Pubchem ID :	77163

Safety of [ 3616-56-6 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H225-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Computational Chemistry of [ 3616-56-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	6
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	45.64
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	21.7 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.74
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.87
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.95
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.82
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.6
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.2

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-0.99
Solubility	16.4 mg/ml ; 0.102 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-0.91
Solubility	19.9 mg/ml ; 0.123 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.5
Solubility	5.12 mg/ml ; 0.0318 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.67 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.26

Application In Synthesis of [ 3616-56-6 ]

* 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 [ 3616-56-6 ]

[ 3616-56-6 ] Synthesis Path-Downstream 1~35

1
[ 3616-56-6 ]
[ 52334-92-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; at 0 - 40℃; for 5h;	Sodium 2-Dimethylamino-1-hydroxy-ethanesulfonate To a 5 L jacket reactor, (Dimethylamino)acetaldehyde diethyl acetal (400 g) and Water (200 mL) is charged at room temperature. Start agitation and cool the system down to 0 C., then Conc. HCl aqueous solution (37 wt %, 480 g) is added within 1 h, followed by stirring at 40 C. for 4 h. At this point, a solution of sodium metasulphite (424 g) in water (720 mL) is added into the above system within 40 min, and keep stirring at 40 C. for 2 h. The ethanol (2 L) is added and cool the mixture to 0 C., followed by filteration and washing with ethanol to get a white cake, which is dried in vacuo at 45 C. for 6 h to give desired compound 1 in 84% yield (474 g) and >98% NMR purity.
	With hydrogenchloride; In water; at 0 - 40℃; for 12h;Inert atmosphere;	Under the protection of N2, 6mol /l of HCl 11.7mL L of (0.07mol), cooled to 0 C, then dropwise added solution of (dimethylamino)acetaldehyde diethyl acetal 9.1mL (0. 05mol) then hydrolysis at 40 C for 12h, cooled to 0 C, the standby (stand by liquid A)
	With hydrogenchloride; In water; at 30℃;	1 Concentrated hydrochloric acid plus purified water (1) after dilution,Transfer to a 10L reactorWarm up to about 30C. Under nitrogen protection,The dimethylamino acetaldehyde diethyl acetal was slowly added dropwise to the diluted hydrochloric acid,About 2 hours after the addition,The reaction was stirred overnight at about 30C. MakeBefore use, neutralize to neutral with solid sodium carbonate,Inorganic salts are filtered away.

With hydrogenchloride; In water; at 40℃;

Concentrated hydrochloric acid (5 mL) and water (2 mL) were added to a 50mL of flask and then heated to 40C. N,N-[3616-56-6]dimethylaminoacetaldehyde diethyl acetal was added to the reaction flask and the mixture was stirred at 40C overnight.

References: [1]Chemische Berichte,1897,vol. 30,p. 1514.
[2]Archiv der Pharmazie,1986,vol. 319,p. 1091 - 1098.
[3]Patent: US2015/183764,2015,A1 .Location in patent: Paragraph 0038.
[4]Patent: CN103588755,2016,B .Location in patent: Paragraph 0023.
[5]Patent: CN107141261,2017,A .Location in patent: Paragraph 0075; 0079.
[6]Patent: EP3556761,2019,A1 .Location in patent: Paragraph 0135.

2
[ 3616-56-6 ]
[ 108372-22-1 ]

References: [1]Patent: US2830050,1955, .

3
(2,2-diethoxy-ethyl)-dimethyl-propyl-ammonium; iodide [ No CAS ]
[ 3616-56-6 ]

References: [1]Chemische Berichte,1897,vol. 30,p. 1514.

4
[ 124-40-3 ]
[ 2032-35-1 ]
[ 3616-56-6 ]

References: [1]Bulletin de la Societe Chimique de France,1945,vol. <5> 12,p. 845,858.
[2]Bulletin de la Societe Chimique de France,1965,p. 2175 - 2182.

5
[ 124-40-3 ]
[ 621-62-5 ]
[ 3616-56-6 ]

References: [1]Chemische Berichte,1897,vol. 30,p. 1514.

6
[ 3616-56-6 ]
[ 74-88-4 ]
[ 6711-89-3 ]

References: [1]Chemistry - A European Journal,2019,vol. 25,p. 4100 - 4114.
[2]Bulletin de la Societe Chimique de France,1945,vol. <5> 12,p. 845,858.
[3]Chemical Communications,2013,vol. 49,p. 7076 - 7078.

7
[ 3616-56-6 ]
[ 57313-49-2 ]
[ 57313-42-5 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

8
[ 3616-56-6 ]
[ 4072-67-7 ]
[ 13717-24-3 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

9
[ 3616-56-6 ]
[ 57313-48-1 ]
[ 51211-09-7 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

10
[ 3616-56-6 ]
[ 946-03-2 ]
[ 57313-40-3 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

11
[ 3616-56-6 ]
[ 506-59-2 ]
[ 19289-58-8 ]

References: [1]Collection of Czechoslovak Chemical Communications,1973,vol. 38,p. 1168 - 1172.

12
[ 3616-56-6 ]
[ 5929-11-3 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1965,vol. 1,p. 2011 - 2014.
Zhurnal Organicheskoi Khimii,1965,vol. 1,p. 1973 - 1976.

13
[ 3616-56-6 ]
1-Ethoxy-2-methylaminoethanol [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1978,p. 1493 - 1504.

14
[ 3616-56-6 ]
2-Dimethylamino-1-ethoxyethanol [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1978,p. 1493 - 1504.

15
[ 3616-56-6 ]
[ 135-73-9 ]
[ 57313-51-6 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

16
[ 3616-56-6 ]
[ 68-12-2 ]
1,3-Bis(dimethylamino)-2-ethoxytrimethinium perchlorate [ No CAS ]

References: [1]Collection of Czechoslovak Chemical Communications,1973,vol. 38,p. 1168 - 1172.

17
[ 3616-56-6 ]
[ 70-11-1 ]
[ 57313-41-4 ]

References: [1]Journal of Medicinal Chemistry,1975,vol. 18,p. 1161 - 1164.

18
[ 3616-56-6 ]
[ 57-14-7 ]
[ 29314-43-0 ]

References: [1]Chemische Berichte,1986,vol. 119,p. 2397 - 2413.

19
[ 3616-56-6 ]
[ 68-12-2 ]
[ 116547-80-9 ]
1,3-Bis(dimethylamino)-2-ethoxytrimethinium perchlorate [ No CAS ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1988,vol. 37,p. 96 - 100.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1988,p. 106 - 111.
[2]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1988,vol. 37,p. 96 - 100.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1988,p. 106 - 111.

20
[ 3616-56-6 ]
[ 504-63-2 ]
[ 4740-66-3 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 577 - 579.

21
[ 3616-56-6 ]
[ 1068-57-1 ]
N-acetyl-N-(dimethylaminoethyl)hydrazine dihydrochloride [ No CAS ]

References: [1]Journal of Pharmaceutical Sciences,1980,vol. 69,p. 1000 - 1004.

22
[ 6117-80-2 ]
[ 3616-56-6 ]
2-(N,N-dimethyl)-4,7-dihydro-1,3-dioxepin [ No CAS ]

References: [1]Bulletin des Societes Chimiques Belges,1995,vol. 104,p. 679 - 682.

23
[ 3616-56-6 ]
[ 27393-85-7 ]
[ 111296-91-4 ]

Yield	Reaction Conditions	Operation in experiment
67%	With acetic acid; at 118℃; for 8h;Inert atmosphere;	Under a nitrogen atmosphere, 14.1 g (0.061 mol) of the intermediate A, 11.4 g (0.071 mol) ofN,N'-<strong>[3616-56-6]dimethylaminoacetaldehyde diethyl acetal</strong>, and 110.0 g of acetic acid were stirred for 8 hours while being heated at 118°C to reflux. After the reaction solution was cooled to room temperature, the precipitated crystal was collected by filtration and washed with acetic acid (30 ml) . The resultant crystal was subjected to purification by reslurrying to afford 10.4 g (67percent yield) of IC-2 as a white crystal.
67%	With acetic acid; at 118℃; for 8h;Inert atmosphere;	Under a nitrogen atmosphere, 14.1 g (0.061 mol) of Intermediate C, 11.4 g (0.071 mol) of N,N?-<strong>[3616-56-6]dimethylaminoacetaldehyde diethyl acetal</strong>, and 110.0 g of acetic acid were stirred for 8 hr while being refluxed under heat at 118° C. After the reaction solution had been cooled to room temperature, the precipitated crystal was taken by filtration and washed with acetic acid (30 ml). The resultant crystal was subjected to re-slurry purification to provide 10.4 g (0.041 mol, yield: 67percent) of 5,12-dihydroindolo[3,2-a]carbazole (IC-5) as a white crystal.
60%	With acetic acid; at 130℃;Inert atmosphere;	(3) 1H,1'H-2,3'-biindole (16.4 g, 70.6 mmol) and 2,2-diethoxy-N,N-dimethylethanamine (14.18 ml, 78 mmol) in glacial acetic acid (160 mL) were refluxed at 130 °C overnight under nitrogen. The reaction solution was cooled to room temperature and filtered. The filtrate was washed with small amount of acetic acid and excess of water. The filtrate was dried in the oven at 65°C overnight affording 10.79 g (60percent) of the 5,12-dihydroindolo[3,2-a]carbazole as gray solid.

References: [1]Tetrahedron,1999,vol. 55,p. 2371 - 2380.
[2]Patent: EP2415772,2012,A1 .Location in patent: Page/Page column 34-35.
[3]Patent: US9985219,2018,B2 .Location in patent: Page/Page column 307; 309.
[4]Patent: EP2910555,2015,A1 .Location in patent: Paragraph 0076.

25
dimethyl-propyl-acetalyl-ammonium hydroxide [ No CAS ]
[ 3616-56-6 ]

References: [1]Chemische Berichte,1897,vol. 30,p. 1514.

26
[ 3616-56-6 ]
5-amino-1,8,13-triaza-benzo[fg]naphthacen-9-one [ No CAS ]
5-(2-dimethylamino-ethylamino)-1,8,13-triaza-benzo[fg]naphthacen-9-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3765 - 3771.

27
[ 3616-56-6 ]
[ 71-43-2 ]
[ 7647-54-3 ]

References: [1]Journal of Organic Chemistry,2002,vol. 67,p. 5028 - 5031.

28
[ 3616-56-6 ]
[ 615552-57-3 ]
[ 139083-26-4 ]

Yield	Reaction Conditions	Operation in experiment
61%	With acetic acid; at 100℃; for 1h;	General procedure: Dimethylaminoacetaldehyde diethyl acetal (5 mmol) was added to a solution of 7 (0.5 mmol) in AcOH (5mL) at room temperature, and the mixture was heated at 100 °C. After 1 h, the mixture was gradually cooled to room temperature. The mixture was diluted with AcOEt (100 mL), washed with saturated NaHCO3 solution and brine, and dried over MgSO4. The solvent was removed, and the residue was separated by silica gel column chromatography with hexane/AcOEt (5:1) to give 3, 4 and 8.

References: [1]Organic Letters,2003,vol. 5,p. 3721 - 3723.
[2]Heterocycles,2015,vol. 90,p. 673 - 680.

29
[ 3616-56-6 ]
[ 615552-51-7 ]
3-methoxy-11-methyl-11,12-dihydro-11,12-diaza-indeno[2,1-a]fluorene [ No CAS ]

References: [1]Organic Letters,2003,vol. 5,p. 3721 - 3723.

30
[ 3616-56-6 ]
[ 615552-60-8 ]
[ 139083-25-3 ]

Yield	Reaction Conditions	Operation in experiment
65%	With acetic acid; at 100℃; for 2h;	The mixture of homocoupling product 2i (0.5 mmol), NaOEt (340.25 mg, 5.0 mmol) and DMSO (1.0 mL) was added into a 35 ml pressure-resistant vial under air atmosphere. The mixture was heated to 120oC and stirred for 5h. After being cooled to ambient temperature, the reaction mixture was diluted with EtOAc (60 mL) and washed with H2O (2×30 mL). The aqueous phase was extracted with EtOAc (2×30 mL), and the combined organic phase was dried over anhydrous Na2SO4, filtered and concentrated under the reduced pressure. The residue was purified by silica gel column directly to give the product 3i (Yield 82%). The spectra of 3i were in accordance with those reported in the literature3. Then 16.1mg (1.0 mmol) (dimethylamino)acetaldehyde diethyl acetal was added in the refluxing mixture of 30 mg (0.10 mmol) biindole 3i with the 3ml of AcOH solvent. The resulting mixture was refluxed for 2 h, then cooled to room temperature, and concentrated under reduced pressure. The residue was purified by silica gel chromatography to give tjipanazole D (4i) with 65% yield (21.1 mg). The spectra of 4i were in accordance with those reported in the literature3,4,5.
60%	With acetic acid; at 100℃; for 1h;	General procedure: Dimethylaminoacetaldehyde diethyl acetal (5 mmol) was added to a solution of 7 (0.5 mmol) in AcOH (5mL) at room temperature, and the mixture was heated at 100 C. After 1 h, the mixture was gradually cooled to room temperature. The mixture was diluted with AcOEt (100 mL), washed with saturated NaHCO3 solution and brine, and dried over MgSO4. The solvent was removed, and the residue was separated by silica gel column chromatography with hexane/AcOEt (5:1) to give 3, 4 and 8.

References: [1]Organic Letters,2003,vol. 5,p. 3721 - 3723.
[2]Tetrahedron Letters,2016,vol. 57,p. 1728 - 1731.
[3]Heterocycles,2015,vol. 90,p. 673 - 680.

31
[ 3616-56-6 ]
[ 780759-85-5 ]
[ 780759-86-6 ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 7273 - 7275.

32
[ 876124-84-4 ]
[ 3616-56-6 ]
[ 876124-86-6 ]

References: [1]Angewandte Chemie - International Edition,2005,vol. 44,p. 7926 - 7929.
[2]Tetrahedron Letters,2006,vol. 47,p. 6385 - 6388.

33
[ 3616-56-6 ]
[ 116547-75-2 ]

34
[ 3616-56-6 ]
[ 116547-77-4 ]

35
[ 1040411-48-0 ]
[ 3616-56-6 ]
[ 76-05-1 ]
C₂HF₃O₂*C₂₈H₄₀ClFN₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6%		Step 8B: Compound 8-2; To a flask containing (R)-1-{4-[2-((S)-l-amino-2-methyl-propyl)-6-fluoro-phenyl]- piperazin-l-yl}-3- (4-chloro-phenyl)-2-methyl-propan-l-one (43 mg, 0. 10 mmol) and (2,2- diethoxy-ethyl) -dimethyl-amine (100 pL, 0.50 mmol), TFA (30011L, 4.0 mmol) was added via syringe. After-5 min. , NaCNBH3 (95 mg, 1.5 mmol) was added and the resulting mixture was heated to 120 °C overnight. The resulting brown reaction mixture was concentrated in vacuo and purified via preparative HPLC/MS to furnish 8-2 (3.8 mg, 0.006 mmol, 6percent) as the TFA salt. LCMS-tR (method 4) 1.596 min. m/z 502.8 (M+ + H+).

References: [1]Patent: WO2005/42516,2005,A2 .Location in patent: Page/Page column 64-65.

Historical Records

Technical Information

• Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Heat of Combustion • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Nomenclature of Ethers • Petasis Reaction • Preparation of Amines • Preparation of Ethers • Reactions of Amines • Reactions of Ethers • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 3616-56-6 ]

Aliphatic Chain Hydrocarbons

A544100 [645-36-3]

2,2-Diethoxyethanamine

Similarity: 0.80

A727306 [22483-09-6]

2,2-Dimethoxyethanamine

Similarity: 0.72

A980432 [70384-51-9]

Tris(2-(2-methoxyethoxy)ethyl)amine

Similarity: 0.67

A106468 [25408-61-1]

2,2-Dimethoxy-N,N-dimethylacetamide

Similarity: 0.64

A526334 [62005-48-5]

N-(2,2-Dimethoxyethyl)acetamide

Similarity: 0.64

Ethers

A183658 [3616-59-9]

4-(2,2-Diethoxyethyl)morpholine

Similarity: 0.93

A448433 [22633-57-4]

4-(2,2-Dimethoxyethyl)morpholine

Similarity: 0.89

A544100 [645-36-3]

2,2-Diethoxyethanamine

Similarity: 0.80

A553994 [3616-58-8]

1-(2,2-Diethoxyethyl)piperidine

Similarity: 0.76

A727306 [22483-09-6]

2,2-Dimethoxyethanamine

Similarity: 0.72

Amines

A544100 [645-36-3]

2,2-Diethoxyethanamine

Similarity: 0.80

A727306 [22483-09-6]

2,2-Dimethoxyethanamine

Similarity: 0.72

A980432 [70384-51-9]

Tris(2-(2-methoxyethoxy)ethyl)amine

Similarity: 0.67

A106468 [25408-61-1]

2,2-Dimethoxy-N,N-dimethylacetamide

Similarity: 0.64

A526334 [62005-48-5]

N-(2,2-Dimethoxyethyl)acetamide

Similarity: 0.64

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

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

{[proInfo.proName]}

CAS No.: 3616-56-6

{[proInfo.proName]}