[ CAS No. 70931-33-8 ]

Name: 70931-33-8|1-(4-Fluorophenethyl)piperazine|97%
Brand: Ambeed
SKU: A467990
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Quality Control of [ 70931-33-8 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 70931-33-8 ]

CAS No. :	70931-33-8	MDL No. :	MFCD09839701
Formula :	C₁₂H₁₇FN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	208.28 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 70931-33-8 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.81
TPSA :	15.27 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.11 mg/ml ; 0.00531 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	5.3 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0214 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 70931-33-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 70931-33-8 ]

* 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.

Upstream synthesis route of [ 70931-33-8 ]
Downstream synthetic route of [ 70931-33-8 ]

[ 70931-33-8 ] Synthesis Path-Upstream 1~1

1
[ 70931-33-8 ]
[ 70931-13-4 ]
[ 332-42-3 ]

Reference： [1] Patent: US4243805, 1981, A,

[ 70931-33-8 ] Synthesis Path-Downstream 1~32

1
[ 56097-05-3 ]
[ 70931-33-8 ]
3-(8-Chloro-3-fluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-1-[2-(4-fluoro-phenyl)-ethyl]-piperazine [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1981,vol. 46,p. 141 - 147

2
[ 61150-65-0 ]
[ 70931-33-8 ]
3-(8-Chloro-3,7-difluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-1-[2-(4-fluoro-phenyl)-ethyl]-piperazine [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1981,vol. 46,p. 141 - 147

3
[ 70931-36-1 ]
[ 70931-33-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In ethanol; water; toluene;	37.2 g of 1-ethoxycarbonyl-4-[2-(4-fluorophenyl)ethyl]-piperazine are dissolved in 55 ml of ethanol, and a solution of 47 g of potassium hydroxide in 12.5 ml of water is added dropwise, while stirring. The whole is heated at 115-120 for 6 hours while stirring, concentrated to dryness by evaporation, taken up in toluene, washed with saturated sodium chloride solution and concentrated to dryness by evaporation under reduced pressure. The 1-[2-(4-fluorophenyl)ethyl]-piperazine which remains behind can be purified via the dihydrochloride which has a melting point of 270-272.

Reference： [1]Collection of Czechoslovak Chemical Communications,1980,vol. 45,p. 3182 - 3189
[2]Patent: US4804661,1989,A

4
[ 70931-33-8 ]
[ 70931-13-4 ]
[ 70931-34-9 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1987,vol. 52,p. 1811 - 1833

6
[ 70931-33-8 ]
[ 191351-60-7 ]
4-[2-(4-fluorophenyl)ethyl]-1-[2-fluoro-3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl]piperazine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 2087 - 2104

7
[ 70931-33-8 ]
[ 76-05-1 ]
{4-[2-(4-fluoro-phenyl)-ethyl]-piperazin-1-yl}-(5-methyl-1H-pyrazol-3-yl)-methanone trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Step C: Preparation of {4-[2-(4-FIuoro-phenyl)-ethyl]-piperazin-l-yl}-(5-methyl- l//-pyrazol-3-yl)-methanone. <n="60"/>l-(4-Fluorophenethyl)piperazine (62 mg; 0.30 mmol), 5-methyl-lH-pyrazole-3- carboxylic acid (49 mg, 0.39 mmol), 0-(7-azabenzotriazol-l-yl)-N,N,N,N-tetramethyluronium hexafluorophosphate (147 mg, 0.39 mmol), triethylamine (89 μL, 0.6 mmol) and TΗF (1 mL) were heated for 10 min at 100 C under microwave irradiation in a heavy- walled sealed tube. The solvent was evaporated and the resulting oil was dissolved in acetonitrile (3 mL) and purified by preparative ΗPLC to afford the TFA salt of the title compound (49 mg) as a solid. 1H ΝMR 400 MHz) δ 2.29 (s, 3H), 3.03-3.07 (m, 4H), 3.25-3.29 (m, 3H), 3.48- 3.67 (m, 3H), 4.61-4.76 (m, IH), 5.09-5.24 (m, IH), 6.41 (s, IH), 7.09 (t, J = 8.84 Hz, 2H), 7.29 (dd, J = 5.05, 8.84 Hz, 2H). Exact mass calculated for C17H2IFN4O: 316.2; Found: LCMS m/z = 317.1 (M+H+).

Reference： [1]Patent: WO2008/42388,2008,A1 .Location in patent: Page/Page column 58-59

8
[ 405-99-2 ]
[ 70931-33-8 ]

Reference： [1]Chemistry - A European Journal,2004,vol. 10,p. 746 - 757

9
[ 332-42-3 ]
[ 70931-33-8 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1980,vol. 45,p. 3182 - 3189

10
[ 70931-33-8 ]
[ 97112-03-3 ]
[ 124-63-0 ]
5-{4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl}-5,6,7,8-tetrahydroisoquinoline hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; potassium carbonate; triethylamine; In tetrahydrofuran; N,N-dimethyl-formamide;	(283-3) 5-{4-[2-(4-Fluorophenyl)ethyl]piperazin-1-yl}-5,6,7,8-tetrahydroisoquinoline hydrochloride <strong>[97112-03-3]5,6,7,8-Tetrahydroisoquinolin-5-ol</strong> (1.90 g), methanesulfonyl chloride (1.48 g) and triethylamine (5.0 ml) were reacted in THF (50 ml) at 0 C. for 6 hr. The reaction solution was partitioned between ethyl acetate and a saturated aqueous solution of sodium bicarbonate. The ethyl acetate layer was washed with water, dried and concentrated under reduced pressure to give a pale yellow oil. This product was dissolved in DMF followed by addition of 4-[2-(4-fluorophenyl)ethyl]piperazine (2.0 g) and potassium carbonate (2.0 g). After reacting for 12 hr, the reaction solution was concentrated under reduced pressure and the obtained residue was purified by silica gel column chromatography (methylene chloride/methanol system) to give a pale yellow oil (0.71 g). Next, this product was converted into a hydrochloride in a conventional manner to give the title compound (0.52 g) as a white powder. m.p.: 174-176 C. 1H-NMR (400 MHz, D2O): delta(ppm) 1.77(2H, m), 1.99-2.16(2H, m), 2.87(2H, m), 3.03(4H, m), 3.38(4H, m), 4.19(1H, m), 7.05(2H, t, J=8.4Hz), 7.26(2H, dd, J=8.4, 7.2Hz), 8.28(1H, d, J=8.0Hz), 8.43(1H, d, J=8.0Hz), 8.45(1H, s). FAB-Mass: 340(MH+).

Reference： [1]Patent: US2002/19531,2002,A1

11
[ 41598-71-4 ]
[ 70931-33-8 ]
7-[4-(4-fluorophenethyl)piperazin-1-yl]-5,6-dihydro-7H-pyrindine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; triethylamine; In N-methyl-acetamide; dichloromethane; water;	Example 258 Synthesis of 7-[4-(4-fluorophenethyl)piperazin-1-yl]-5.6-dihydro-7H-pyrindine <strong>[41598-71-4]7-Hydroxy-6, 7-dihydro-5H-cyclopenta[B]pyridine</strong> (247 mg) synthesised in accordance with the method described in JP-A 1-211581 was dissolved in methylene chloride (5 ml). Under ice cooling, thionyl chloride (0.147 ml) was added to the resultant solution and the resultant mixture was stirred for 25 min. Then the reaction solution was evaporated to dryness under reduced pressure. To the residue were added a solution of 1-(4-fluorophenethyl)piperazine (570 mg) synthesised in accordance with the method described in JP-A 54-92979 in dimethylformamide (5 ml) and triethylamine (0.38 ml) followed by heating at 60 C. for 5 hr. After adding water, the reaction solution was extracted with ethyl acetate. The organic layer was washed with brine and dried over magnesium sulfate. After evaporating the solvent, the resulting residue was purified by NH-silica gel column chromatography (hexane/methylene chloride system) to give the title compound (200 mg) as an oil. 1H-NMR (400 MHz, CDCl3): delta(ppm) 2.15-2.25(2H, m), 2.50-3.00(14H, m), 4.28(1H, t, J=7.0Hz), 6.92-7.00(2H, m), 7.08(1H, dd, J=5.0, 7.4Hz), 7.12-7.18(2H, m), 7.50(1H, d, J=7.4Hz), 8.46(1H, d, J=5.0Hz). FAB-Mass: 326(MH+).

Reference： [1]Patent: US2002/19531,2002,A1

12
[ 70931-33-8 ]
[ 214617-69-3 ]

Yield	Reaction Conditions	Operation in experiment
11%	With thionyl chloride; sodium borohydrid; sodium hydrogencarbonate; In N-methyl-acetamide; ethanol; ethyl acetate; triethylamine; toluene;	Example 282-3 Synthesis of 1-(4-fluorophenethyl)-4-(2-methoxybenzocycloheptan-9-yl)piperazine Sodium borohydride (0.7 g) was added to a solution of 8-methoxybenzosuberone (3.5 g) in ethanol (40 ml) and the resultant mixture was stirred at room temperature for 1 hr. Then the reaction solution was concentrated under reduced pressure and diluted with a saturated aqueous solution of sodium bicarbonate and ethyl acetate and the layers were separated. The organic layer was washed with brine and dried over magnesium sulfate. After evaporating the solvent, toluene (50 ml) and thionyl chloride (2.4 g) were added to the residue. The resultant mixture was stirred for 2 hr and then concentrated under reduced pressure. To the residue were added dimethylformamide (50 ml), <strong>[70931-33-8]1-(4-fluorophenethyl)piperazine</strong> (2.1 g) synthesised in accordance with the method described in JP-A 54-92979 and triethylamine (0.7 g) and the resultant mixture was stirred at 100 C. for 3 hr. After concentrating the liquid reaction mixture under reduced pressure, a saturated aqueous solution of sodium bicarbonate and ethyl acetate were added thereto and the layers were separated. The organic layer was washed with brine and dried over anhydrous magnesium sulfate. The resulting residue was purified by silica gel column chromatography (methylene chloride/ethanol system) followed by conversion into a hydrochloride in a conventional manner to give the hydrochloride (230 mg) of the title compound as a white powder (yield: 11%). m.p. (hydrochloride): 188-190 C. 1H-NMR (400 MHz, DMSO-d6): δ(ppm) 1.20-1.35(1H, m), 1.50-1.65(2H, m), 1.74-1.98(4H, m), 2.06-2.19(2H, m), 2.21-2.67(4H, m), 2.96-3.06(3H, m), 3.20-3.35(3H, m), 3.49-3.80(2H, m), 3.74(3H, s), 6.69-6.89(2H, m), 7.00-7.09(1H, m), 7.12-7.20(2H, m), 7.28-7.40(2H, m). FAB-Mass: 383(MH+).

Reference： [1]Patent: US2002/19531,2002,A1

13
4-[N-(2-isopropyloxyethyl)-N-chloroacetylamino]benzoyl chloride [ No CAS ]
[ 70931-33-8 ]
1-{4-[N-(2-isopropyloxyethyl)-N-chloroacetylamino]benzoyl}-4-[2-(4-fluorophenyl)ethyl]piperazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 57 Analogously to Example 55, 1.5 g of 4-[N-(2-isopropyloxyethyl)-N-chloroacetylamino]benzoyl chloride are reacted with 0.9 g of [2-(4-fluorophenyl)ethyl]piperazine, yielding 1-{4-[N-(2-isopropyloxyethyl)-N-chloroacetylamino]benzoyl}-4-[2-(4-fluorophenyl)ethyl]piperazine. The hydrochloride thereof melts at 166-167.

Reference： [1]Patent: US5286728,1994,A

14
[ 110-85-0 ]
[ 28246-65-3 ]
[ 70931-33-8 ]

Reference： [1]Patent: WO2006/39974,2006,A1 .Location in patent: Page/Page column 7-8

15
[ 70931-33-8 ]
N-[2-(4-fluorophenyl)ethyl]piperazine bis(hydrochloride salt) [ No CAS ]

Reference： [1]Patent: WO2006/39974,2006,A1 .Location in patent: Page/Page column 8

16
[ 70931-33-8 ]
[ 70931-13-4 ]
[ 332-42-3 ]

Yield	Reaction Conditions	Operation in experiment
	In chloroform;	EXAMPLE 8 3-Fluoro-10-(4-[2-(4-fluorophenyl)ethyl]piperazino)-8-isopropyl-10,11-dihydrodibenzo(b,f)thiepin A mixture of 3.0 g 10-chloro-3-fluoro-8-isopropyl-10,11-dihydrodibenzo(b,f)thiepin (Example 1), 4.1 g 1-[2-(4-fluorophenyl)ethyl]-piperazine and 7 ml of chloroform was refluxed for 8 hours and processed as in the foregoing case. Chromatography of the crude product on alumina yielded 2.2 g of a homogeneous oily base, which is transformed to the dimaleate, m.p. 171-174 C. (acetone). The required 1-[2-(4-fluorophenyl)ethyl]piperazone has not heretofore been described in the literature. It may be obtained from the known 2-(4-fluorophenyl)ethyl bromide (M. C. Suter and A. W. Weston, J. Amer. Chem. Soc. 63, 602, 1941) in the following manner:

Reference： [1]Patent: US4243805,1981,A

17
[ 56553-60-7 ]
[ 70931-33-8 ]
[ 103545-98-8 ]
1-[(4-cyano-5-methyl-4-phenyl)hexyl]-4-[2-(4-fluorophenoxyl)ethyl]piperazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium hydrogencarbonate; acetic acid; In methanol; dichloromethane; ethyl acetate;	Example 1 Synthesis of 1-[(4-cyano-5-methyl-4-phenyl)hexyl]-4-[2-(4-fluorophenoxy)ethyl]piperazine 2-(1-Methylethyl)-5-oxo-2-phenyl pentane nitrile (100 mg), 1-[2-(4-fluorophenyl)ethyl)piperazine (104 mg) and acetic acid (0.13 ml) were dissolved in dichloromethane (8.0 ml), and sodium triacetoxy borohydride (196 mg) was added thereto, and the mixture was stirred overnight at room temperature. The organic layer was partitioned by adding aqueous saturated sodium bicarbonate and dichloromethane, washed with water, and dried over sodium sulfate anhydrous. The residue obtained by evaporation was purified by Cromatorex NH silica gel column chromatography (hexane/ethyl acetate system) to give the title compound (168 mg, 86 %) as a colorless oil. 4 N hydrogen chloride/ethyl acetate solution was added to a methanol solution containing this free compound (168 mg). After stirred for 10 minutes, the solvent was evaporated, whereby the hydrochloride (190 mg) of the title compound was obtained.

Reference： [1]Patent: EP1099692,2001,A1

18
[ 839713-97-2 ]
[ 70931-33-8 ]
[ 530-62-1 ]
[ 1235992-72-9 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 5696 - 5706

19
[ 16461-94-2 ]
[ 70931-33-8 ]
[ 530-62-1 ]
[ 1235992-75-2 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 5696 - 5706

20
[ 84547-86-4 ]
[ 70931-33-8 ]
(4-bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl}methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 5696 - 5706

21
2,3-dimethy-1-(3-(4-methylpiperazin-1-yl)propyl)-1H-indole-5-carboxylic acid [ No CAS ]
[ 70931-33-8 ]
(2,3-dimethyl-(3-(4-methylpiperazin-1-yl)propyl)-1H-indol-5-yl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
14%		Preparation of Compound 4120, {2,3Hdimethy -{3-\|4-methylp^ 1W-indol-5-yl)(4-(4-fluorophenethyt)piperaztn-1 -yl)methanone To a stirred solution of 2)3-dimethy-1-(3-(4-methypiperazin-1-yi)propyl)-1 H-indole-5~ carboxylic acid (245 mg, 0.74 mmol) in DMF (5 ml), DIPEA (0.28 mL, 1.6 mmol) was added. The mixture was stirred for 10 minutes, followed by the addition of HATU (422 mg, 1.11 mmol) and stirring for a further 30 minutes. The reaction mass was cooed to 0 C, <strong>[70931-33-8]1-(4-fluorophenethyl)piperazine</strong> (154 mg, 0.74 mmoi) was added and the reaction mixture was stirred at room temperature for 12 hours. After complete consumption of the starting material, the reaction mass was concentrated, diluted with water and extracted with ethyl acetate. The combined organic layers were washed with water and brine, dried over anhydrous azSO^ and concentrated under reduced pressure to afford the crude product. The crude compound was purified by fiash column chromatography using 5-6% MeOH in DCM as an eiuent to give an off-white solid (54 mg, 14%). 1H NMR (400 MHz, CD3OD): δ 7,53 (br s, 1 H), 7.42 (d, J = 8.4 Hz, 1 H), 7.24 (dd, J = 8.4 Hz, 5.6 Hz, 2H), 7.17 (dd, J = 8.4 Hz, 1.2 Hz, 1 H), 6.99 (t, J - 8.8 Hz, 2H), 4.24 (t, J = 6.8 Hz, 2H), 3.72 (br s, 4H), 3.12-2,81 (m, 6H), 2.75-2.57 (m, 12H), 2.40 (br s, 6H), 2.24 (s, 3H), 1.94 (quintet, J = 6.8 Hz, 2H). LCMS: m/z 520,50 [M+H]*.

Reference： [1]Patent: WO2015/74123,2015,A1 .Location in patent: Page/Page column 113

22
[ 70931-33-8 ]
(E)-3-(2-methyl-1H-indol-3-yl)acrylic acid [ No CAS ]
(E)-1-(4-(4-fluorophenethyl)piperazin-1-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%		General procedure: To a stirred solution of iE)-3-(2-methyl-1H-indol-3-yl)acrylic acid cC 40 g, 1 98 mmol) in DMF (4 mL), DIPEA (1.28 mL, 9.93 mmol) was added. The mture was stirred for 10 minutes, followed by the addition of HATU (1.1 g, 2.98 mmcl) and stirring for a further 30 minutes. The reaction mass was cooled to 0 CC and I -(4-fluorophenethyl)piperazine (0.73 g, 298 mmol) was added. The reaction was stirred at room temperature for 16 hours. After complete consumption of the starting material, the reaction mixture waspoured into ice water and extracted with ethyl acetate. The organic layer was washed with brine solution, dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford the crude product. The crude compound was purified on 100-200 mesh silica gel &uting with 3% MeOH in DCM to obtain a brown solid (059 g, 84%).1H NMR (300 MHz, DMSO-de): ö 11.55 (br s, IH), 7,86(dd, J= 6.9 Hz, 2.1 Hz, 1H),7.77 ’d, J= 15.3 Hz, IH), 7.39-7.22 (m, 3H), 7.19-7.03 (m, 4H), 6.84 (d, J= 15.3 Hz,1H), 3.63 (br s, 4H), 2.79-2.69 (m, 2H), 2.6&-2.39 (m, 9H). LCMS: m/z392.52 [M+H]t.

Reference： [1]Patent: WO2015/74124,2015,A1 .Location in patent: Page/Page column 46; 47; 48

23
[ 70931-33-8 ]
(E)-3-(1-(3-chloropropyl)-2-methyl-1H-indol-3-yl)-1-(4-(4-fluorophenethyl)piperazin-1-yl)prop-2-en-1-one [ No CAS ]

Reference： [1]Patent: WO2015/74124,2015,A1

24
[ 70931-33-8 ]
(E)-3-(1-(3-(dimethylamino)propyl)-2-methyl-1H-indol-3-yl)-1-(4-(4-fluorophenethyl)piperazin-1-yl)prop-2-en-1-one [ No CAS ]

Reference： [1]Patent: WO2015/74124,2015,A1

25
4-((2,3-dimethyl-1H-indol-5-yl)oxy)benzoic acid [ No CAS ]
[ 70931-33-8 ]
(4-((2, 3-dimethyl-1H-indol-5-yl)oxy)phenyl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%		To a stirred solution of 4-((2,3-dimethyl-1 H-indol-5-yl)oxy)benzoic acid (300 mg, 1.06mmol) in DMF (3 mL), DIPEA (0.93 mL, 5.33 mmol) was added. After stirring for 10minutes, HATU (0.6 g, 1.59 mmol) was added, followed by stirring for another 30minutes at room temperature. The reaction mass was cooled to 0 C, <strong>[70931-33-8]1-(4-fluorophenethyl)piperazine</strong> (0.40 g, 1.59 mmol) was added and the mixture was stirred at room temperature overnight. After complete consumption of the starting material, the reaction mixture was poured into ice water and extracted with ethyl acetate. The organic layer was washed with water and brine, dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford the crude product. The crude compound was purified on 100-200 mesh silica eluting with 30% ethyl acetate in petroleum ether to obtain (4- ((2,3-dimethyl-1 H-indol-5-yl)oxy)phenyl)(4-(4-fluorophenethyl)piperazin-1 -yl)methanoneas a sticky brown solid (450 mg, 89%). LCMS: m/z472.52 [M+H].

Reference： [1]Patent: WO2016/8011,2016,A1 .Location in patent: Page/Page column 50; 51; 52

26
3-((2,3-dimethyl-1H-indol-5-yl)methyl)benzoic acid [ No CAS ]
[ 70931-33-8 ]
(3-((2,3-dimethyl-1H-indol-5-yl)methyl)phenyl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%		To a stirred solution of 3-((2,3-dimethyl-1 H-indol-5-yl)methyl)benzoic acid (300 mg, 1.08 mmol) in DMF (5 mL), DIPEA (0.5 mL) was added then stirred for 10 minutes, followed by the addition of HATU (817.6 mg, 2.150 mmol) and stirring for 30 minutes. Thereaction mass was cooled to 0 C and 1 -(4-fluorophenethyl)piperazine (246.2 mg, 1.183 mmol) was added. The mixture was then stirred at room temperature overnight. After complete consumption of the starting material, the reaction mixture was poured into ice water. The resulting precipitate was collected by filtration and dried to afford (3-((2,3- dimethyl-1 H-indol-5-yl)methyl)phenyl)(4-(4-fluorophenethyl)piperazin-1 -yl)methanone(300 mg, 60%). LCMS: m/z470.23 [M+H].

Reference： [1]Patent: WO2016/8011,2016,A1 .Location in patent: Page/Page column 31; 33

27
3-((2,3-dimethyl-1H-indol-5-yl)oxy)benzoic acid [ No CAS ]
[ 70931-33-8 ]
(3-((2, 3-dimethyl-1H-indol-5-yl)oxy)phenyl) (4-(4-fluorophenethyl)piperazin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%		To a stirred solution of 3-((2,3-dimethyl-i H-indol-5-yl)oxy)benzoic acid (0.25 g, 0.88 mmol) in DMF (3 mL), DIPEA (0.70 mL, 4.44 mmol) was added. After 10 minutes stirring, HATU (0.50 g, 1.33 mmol) was added and the mixture was stirred for a further 30 minutes at room temperature. The reaction mass was cooled to 0 C, i-(4- fluorophenethyl)piperazine (0.32 g, 1.33 mmol) was added and the reaction mixture wasstirred at room temperature overnight. After complete consumption of the starting material, the reaction mixture was poured into ice water and extracted with ethyl acetate. The organic layer was washed with water and brine, dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford the crude product. The crude compound was purified on 100-200 mesh silica eluting with 30% ethyl acetate inpetroleum ether to obtain (3-((2,3-dimethyl-i H-indol-5-yl)oxy)phenyl)(4-(4- fluorophenethyl)piperazin-i-yl)methanone as a yellow solid (410 mg, 97%). LCMS: m/z 472.52 [M+H].

Reference： [1]Patent: WO2016/8011,2016,A1 .Location in patent: Page/Page column 36; 38

28
[ 51035-17-7 ]
[ 70931-33-8 ]
(9H-carbazol-3-yl)(4-(4-fluorophenethyl)piperazin-1-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%		HATU (4.30 g, 1 1.36 mmol) was added to a stirred solution of 9 -/-carbazole-3- carboxylic acid (1 .60 g, 7.57 mmol) and DIPEA (6.5 mL, 37.8 mmol) in DMF (20 mL) at room temperature. The reaction mixture was cooled to 0 C prior to the addition of 1 -(4- fluorophenethyl)piperazine (2.70 g, 1 1.35 mmol), then slowly allowed to warm to room temperature and stirred for 12 hours. After complete consumption of the starting material based on TLC, ice water was poured into the reaction mixture, which was then extracted with ethyl acetate. The organic layer was washed with water, followed by brine solution, then dried over anhydrous Na2S04 and concentrated under reduced pressure to afford the crude product. The crude compound was purified by using 100- 200 mesh silica gel, eluting with 40% ethyl acetate in petroleum ether to afford pure (9 - -carbazol-3-yl)(4-(4-fluorophenethyl)piperazin-1 -yl)methanone (Compound 1037) as a brown solid (1 .85 g, 61 %). 1 H NMR (400 MHz, CD3OD): delta 8.19 (br s, 1 H), 8.10 (d, J = 7.8 Hz, 1 H), 7.54-7.37 (m, 4H), 7.28-7.17 (m, 3H), 7.00 (t, J = 8.7 Hz, 2H), 3.76 (br s, 4H), 2.87-2.81 (m, 2H), 2.71 -2.59 (m, 6H). LCMS: m/z 402.62 [M+H]+.

Reference： [1]Patent: WO2016/8010,2016,A1 .Location in patent: Page/Page column 41; 42

29
[ 110-85-0 ]
[ 332-42-3 ]
[ 70931-33-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5467 - 5472

30
[ 70931-33-8 ]
1-(2-(2-fluoroethoxy)phenethyl)-4-(4-fluorophenethyl)piperazine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5467 - 5472

31
[ 70931-33-8 ]
1-(2-(2-fluoroethoxy)phenethyl)-4-(4-fluorophenethyl)piperazine dihydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5467 - 5472

32
[ 57027-75-5 ]
[ 70931-33-8 ]
C₂₀H₂₅FN₂O [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5467 - 5472

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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 70931-33-8 ]

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[ 70931-33-8 ] Synthesis Path-Upstream 1~1

[ 70931-33-8 ] Synthesis Path-Downstream 1~32

Related Functional Groups of [ 70931-33-8 ]

Fluorinated Building Blocks

Aryls

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Piperazines

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[ 70931-33-8 ]

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[ 70931-33-8 ]