[ CAS No. 681128-38-1 ]

Name: 681128-38-1|Ethyl 3,3-difluorocyclobutanecarboxylate|97%
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Quality Control of [ 681128-38-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 681128-38-1 ]

SDS Specification

Alternatived Products of [ 681128-38-1 ]

Product Details of [ 681128-38-1 ]

CAS No. :	681128-38-1	MDL No. :	MFCD16660028
Formula :	C₇H₁₀F₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSXYNSJJESDMJF-UHFFFAOYSA-N
M.W :	164.15	Pubchem ID :	45090825
Synonyms :

Calculated chemistry of [ 681128-38-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.07
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.48 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.76 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.74 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 681128-38-1 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 681128-38-1 ]

* 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 [ 681128-38-1 ]
Downstream synthetic route of [ 681128-38-1 ]

[ 681128-38-1 ] Synthesis Path-Upstream 1~6

1
[ 681128-38-1 ]
[ 681128-39-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	Stage #1: With lithium aluminium tetrahydride In diethyl ether at -45 - 20℃; Stage #2: With water; sodium hydroxide In diethyl ether	A solution of the compound described in Preparation 42 (2.30 g, 14 mmol), in diethyl ether (14 ml_), was added to a suspension of lithium aluminium hydride (1.17 g, 30.8 mmol), in diethyl ether (70 ml_), cooled to -45 ⁰C. This mixture was stirred at -45 ⁰C for 1 hour, then warmed to -10 ⁰C for 1 hour. It was then slowly warmed to room temperature and stirred for 15 hours, After which time it was cooled to 4 ⁰C and quenched with sequential addition of water (1.2 ml_), 10percent aqueous solution of sodium hydroxide (1.2 ml_) and finally water (3.6 ml_). Diethyl ether (50 ml_) was then added and the solution was allowed to stir for 90 minutes. The organic layer was separated and the aqueous phase was back extracted with diethyl ether (3 x 50 ml_). The combined organic layers were dried over magnesium sulphate, filtered, and concentrated under reduced pressure to give a 45percent solution of the title compound in diethyl ether (1.56 g, 92percent). ¹H-NMR (400 MHz, CDCI₃): δ 2.30 (m, 3H), 2.60 (m, 2H), 3.65 (m, 2H).
41%	Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at -30 - 20℃; Inert atmosphere Stage #2: With water; ammonium chloride In tetrahydrofuran at 0℃;	Example 37f (3,3-Difluoro-cyclobutyl)-methanol Lithium aluminum hydride solution (2.0 M in THF, 110.4 mL, 221.7 mmol) was added drop wise to a solution of 3,3-difluoro-cyclobutanecarboxylic acid ethyl ester (Example 37e, 36.4 g, 221.75 mmol) in anhydrous THF (1000 mL) at -30° C. under a nitrogen atmosphere. The reaction mixture was allowed to warm to r.t. and stirred o.n. The reaction was carefully quenched with saturated ammonium chloride solution at 0° C. The precipitate was removed by filtration and the filtrate was concentrated under partial pressure at 0° C. to afford (3,3-difluoro-cyclobutyl)-methanol (11 g, 41percent). ¹H NMR (400 MHz, CDCl₃) δ ppm 1.64 (d, 2H) 1.86 (ddd, 1H) 2.26-2.44 (m, 2H) 2.55-2.73 (m, 1H) 3.69 (d, 1H) 3.72-3.80 (m, 1H).

Reference： [1] Patent: WO2010/32200, 2010, A1, . Location in patent: Page/Page column 147-148
[2] Patent: US2012/122843, 2012, A1, . Location in patent: Page/Page column 40
[3] Patent: US2010/168136, 2010, A1, . Location in patent: Page/Page column 33

2
[ 87121-89-9 ]
[ 681128-38-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With diethylamino-sulfur trifluoride In dichloromethane at -4 - 20℃;	(Diethylamino)sulphur trifluoride (4 ml_, 29.5 mmol) was added to a cooled (-4 ⁰C) solution of 3-oxo-cyclobutanecarboxylic acid ethyl ester (2.80 g, 15 mmol) (prepared according to Tetrahedron Letters (1967), (47), 4729-31 ) in dichloromethane (100 ml_). This mixture was allowed to warm to room temperature and then stirred for 88 hours, After which time it was quenched onto a mixture of sodium carbonate and ice, and allowed to stir for 10 minutes. This mixture was then extracted with dichloromethane (3 x 75 ml_) and the combined organic extracts were dried over sodium sulphate, filtered, and evaporated under reduced pressure to give an oil. This crude residue was purified by column chromatography eluting with dichloromethane to give the title compound as a yellow oil (2.30 g, 95percent). ¹H-NMR (400 MHz, CDCI₃): δ 1.25 (t, 3H), 2.60-3.00 (m, 4H), 4.15 (q, 2H).

Reference： [1] Patent: WO2010/32200, 2010, A1, . Location in patent: Page/Page column 147
[2] Patent: US2010/168136, 2010, A1, . Location in patent: Page/Page column 33

3
[ 107496-54-8 ]
[ 75-03-6 ]
[ 681128-38-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	With caesium carbonate In N,N-dimethyl-formamide at 20℃; Inert atmosphere	Example 37e 3,3-Difluoro-cyclobutanecarboxylic acid ethyl ester Ethyl iodide (51.6 g, 26.6 mL, 330 mmol) was added to a mixture of 3-difluoro-cyclobutanecarboxylic acid (Example 37d, 30 g, 220 mmol) and cesium carbonate (71.8 g, 220 mmol) in anhydrous DMF (150 mL) at r.t. under a nitrogen atmosphere. The reaction was stirred at r.t. o.n. and the precipitated solid was removed by filtration. The filtrate was diluted with water (200 mL) and extracted with ethyl acetate (3*100 mL). The combined organic extracts were washed with brine, dried over Na₂SO₄ and concentrated under partial vacuum at 0° C. to afford 3,3-difluoro-1 cyclobutanecarboxylic acid ethyl ester (36.4 g, quantitative). ¹H NMR (400 MHz, CDCl₃) δ ppm 1.27-1.33 (m, 3H) 2.73-2.89 (m, 4H) 2.89-3.01 (m, 1H) 4.08-4.15 (m, 2H).

Reference： [1] Patent: US2012/122843, 2012, A1, . Location in patent: Page/Page column 40

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[ 15760-35-7 ]
[ 681128-38-1 ]

Reference： [1] Patent: US2012/122843, 2012, A1,

5
[ 86770-80-1 ]
[ 681128-38-1 ]

Reference： [1] Patent: US2012/122843, 2012, A1,

6
[ 20249-16-5 ]
[ 681128-38-1 ]

Reference： [1] Patent: US2012/122843, 2012, A1,

[ 681128-38-1 ] Synthesis Path-Downstream 1~26

1
[ 87121-89-9 ]
[ 681128-38-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With diethylamino-sulfur trifluoride; In dichloromethane; at -4 - 20℃;	(Diethylamino)sulphur trifluoride (4 ml_, 29.5 mmol) was added to a cooled (-4 0C) solution of 3-oxo-cyclobutanecarboxylic acid ethyl ester (2.80 g, 15 mmol) (prepared according to Tetrahedron Letters (1967), (47), 4729-31 ) in dichloromethane (100 ml_). This mixture was allowed to warm to room temperature and then stirred for 88 hours, After which time it was quenched onto a mixture of sodium carbonate and ice, and allowed to stir for 10 minutes. This mixture was then extracted with dichloromethane (3 x 75 ml_) and the combined organic extracts were dried over sodium sulphate, filtered, and evaporated under reduced pressure to give an oil. This crude residue was purified by column chromatography eluting with dichloromethane to give the title compound as a yellow oil (2.30 g, 95%). 1H-NMR (400 MHz, CDCI3): delta 1.25 (t, 3H), 2.60-3.00 (m, 4H), 4.15 (q, 2H).
76%		DAST (139 g, 0.867 mol) was dissolved in CH2Cl2 (635 mL) at -10 C under an argon atmosphere, and a solution of ester 22 (47.1 g, 0.332 mol) in CH2Cl2 (212 mL) was added over 40 min. The mixture was allowed to warm to r.t. and stirred for 15 h. H2O (108 mL, 5.99 mol) was added dropwise with stirring at 0 C; then, sat. aq NaHCO3 (1.2 L) was added slowly over 3 h. The organic layer was separated and the aqueous phase was extracted with CH2Cl2 (2 × 300 mL). The combined organic extracts were dried over Na2SO4 and concentrated in vacuo to give the crude product, which was purified by distillation in vacuo. Yield: 41.5 g (76%); clear yellowish oil; bp 73-75 C/60 mbar. 1H NMR (500 MHz, CDCl3): delta = 4.15 (q, J = 7.1 Hz, 2 H), 2.97-2.86 (m, 1H), 2.87-2.68 (m, 4 H), 1.24 (t, J = 7.1 Hz, 3 H). 13C NMR (125 MHz, CDCl3): delta = 172.7 (t, J = 2.4 Hz), 118.2 (dd, J = 284,271 Hz), 60.6, 38.2 (t, J = 24.4 Hz), 26.0 (dd, J = 14.3, 5.3 Hz), 13.5. 19F NMR (376 MHz, CDCl3): delta = -84.1 (d, J = 194 Hz), -98.3 (d, J = 194Hz). GCMS (EI): m/z = 164 [M]+.Anal. Calcd for C7H10F2O2: C, 51.22; H, 6.14. Found: C, 50.85; H, 5.83.
	With (bis-(2-methoxyethyl)amino)sulfur trufluoride; In ethanol; dichloromethane; at 0 - 20℃;Inert atmosphere;	Reference Example 21(3,3-Difluorocyclobutyl)methyl methanesulfonate Under nitrogen atmosphere, ethanol (0.144 ml) and bis(2-methoxyethyl)amino sulfur trifluoride (5.61 ml, 30.4 mmol) were added at 0 C. to a dichloromethane (60 ml) solution of ethyl 3-oxocyclobutanecarboxylate (1.73 g, 12.17 mmol). The reaction mixture was stirred at room temperature for 17 hours, poured into 0 C.-cooled saturated aqueous sodium hydrogen carbonate, and then the mixture was stirred at room temperature for 3 hours. The reaction mixture was extracted with dichloromethane, and the organic layer was washed with saturated aqueous ammonium chloride, and then with saturated saline. The resulting organic layer was dried over anhydrous sodium sulfate, filtered, and then the filtrates were concentrated under reduced pressure.Under argon atmosphere, a tetrahydrofuran solution of lithium aluminum hydride (1.00 M, 26.8 ml, 26.8 mmol) was added at -50 C. to a tetrahydrofuran (50 ml) solution of the resulting residue, and the reaction mixture was stirred at -30 C. for 1 hour. Subsequently, the temperature of the mixture was raised to -10 C., and the mixture was stirred for 1 hour. Saturated aqueous sodium sulfate (3 ml), and then diethylether (30 ml) were added to the reaction mixture at the same temperature, and then the mixture was stirred for 30 minutes. Precipitate was filtered by Celite, and the filtrates were concentrated under reduced pressure.Under nitrogen atmosphere, methanesulfonyl chloride (1.41 ml, 18.3 mmol), and then triethylamine (5.09 ml, 36.5 mmol) were added at 0 C. to a dichloromethane (40 ml) solution of the resulting residue, and the mixture was stirred at room temperature for 1 hour. The reaction mixture was washed with saturated aqueous ammonium chloride, saturated aqueous sodium hydrogen carbonate and then with saturated saline. Subsequently, the mixture was dried over anhydrous sodium sulfate and filtered, and then the filtrates were concentrated under reduced pressure. The resulting residue was subjected to flash silica gel chromatography using hexane:dichloromethane=2:3 as the eluent. The resulting fractions were concentrated under reduced pressure to give the title compound (1.44 g, 7.19 mmol, 59%) as a colorless oil.1H-NMR (400 MHz, CDCl3) delta: 2.34-2.50 (2H, m), 2.51-2.65 (1H, m), 2.66-2.80 (2H, m), 3.04 (3H, s), 4.27 (2H, d, J=6.6 Hz).

Reference： [1]Patent: WO2010/32200,2010,A1 .Location in patent: Page/Page column 147
[2]Synthesis,2018,vol. 50,p. 4949 - 4957
[3]Patent: US2010/168136,2010,A1 .Location in patent: Page/Page column 33

2
[ 681128-38-1 ]
[ 681128-39-2 ]

Yield	Reaction Conditions	Operation in experiment
92%		A solution of the compound described in Preparation 42 (2.30 g, 14 mmol), in diethyl ether (14 ml_), was added to a suspension of lithium aluminium hydride (1.17 g, 30.8 mmol), in diethyl ether (70 ml_), cooled to -45 0C. This mixture was stirred at -45 0C for 1 hour, then warmed to -10 0C for 1 hour. It was then slowly warmed to room temperature and stirred for 15 hours, After which time it was cooled to 4 0C and quenched with sequential addition of water (1.2 ml_), 10% aqueous solution of sodium hydroxide (1.2 ml_) and finally water (3.6 ml_). Diethyl ether (50 ml_) was then added and the solution was allowed to stir for 90 minutes. The organic layer was separated and the aqueous phase was back extracted with diethyl ether (3 x 50 ml_). The combined organic layers were dried over magnesium sulphate, filtered, and concentrated under reduced pressure to give a 45% solution of the title compound in diethyl ether (1.56 g, 92%). 1H-NMR (400 MHz, CDCI3): delta 2.30 (m, 3H), 2.60 (m, 2H), 3.65 (m, 2H).
92%	With lithium aluminium tetrahydride; In diethyl ether; at 20 - 34℃;	LiAlH4 (16.8 g) was suspended in Et2O (800 mL), and a solution of 23 (36.6 g) in Et2O (100 mL) was added dropwise over 30 min (temperature increased to 34 C upon addition process). The resulting mixture was stirred at r.t. overnight, then quenched by dropwise addition of H2O until H2 evolution ceased. Then 10% aq H2SO4 was added until the precipitate dissolved (ca. 300 mL). The organic phase was separated, and the aqueous layer was extracted again with Et2O (2 × 300 mL). The combined organic extracts were dried over K2CO3 and evaporatedat atmospheric pressure. The residue was distilled in vacuo. Yield: 24.9 g (92%); clear colorless oil; bp 92-95 C/65 mbar. 1H NMR (400 MHz, CDCl3): delta = 3.64 (br s, 2 H), 2.69-2.52 (m, 2 H), 2.46-2.18 (m, 3 H), 1.99-1.87 (m, 1 H). 13C NMR (126 MHz, CDCl3): delta = 119.6 (dd, J = 283, 275 Hz), 64.9 (dd,J = 3.7, 1.3 Hz), 36.8 (dd, J = 23.4, 22.0 Hz), 24.2 (dd, J = 11.3, 7.1 Hz). 19F NMR (376 MHz, CDCl3): delta = -84.7 (d, J = 193 Hz), -94.3 (d, J = 193Hz). GCMS (EI): m/z = 104 [M - H2O]+, 57 [C3H2F]+. Anal. Calcd for C5H8F2O: C, 49.18; H, 6.60. Found: C, 49.58; H, 6.66.
41%		Example 37f (3,3-Difluoro-cyclobutyl)-methanol Lithium aluminum hydride solution (2.0 M in THF, 110.4 mL, 221.7 mmol) was added drop wise to a solution of <strong>[681128-38-1]3,3-difluoro-cyclobutanecarboxylic acid ethyl ester</strong> (Example 37e, 36.4 g, 221.75 mmol) in anhydrous THF (1000 mL) at -30 C. under a nitrogen atmosphere. The reaction mixture was allowed to warm to r.t. and stirred o.n. The reaction was carefully quenched with saturated ammonium chloride solution at 0 C. The precipitate was removed by filtration and the filtrate was concentrated under partial pressure at 0 C. to afford (3,3-difluoro-cyclobutyl)-methanol (11 g, 41%). 1H NMR (400 MHz, CDCl3) delta ppm 1.64 (d, 2H) 1.86 (ddd, 1H) 2.26-2.44 (m, 2H) 2.55-2.73 (m, 1H) 3.69 (d, 1H) 3.72-3.80 (m, 1H).

Reference Example 21(3,3-Difluorocyclobutyl)methyl methanesulfonate Under nitrogen atmosphere, ethanol (0.144 ml) and bis(2-methoxyethyl)amino sulfur trifluoride (5.61 ml, 30.4 mmol) were added at 0 C. to a dichloromethane (60 ml) solution of ethyl 3-oxocyclobutanecarboxylate (1.73 g, 12.17 mmol). The reaction mixture was stirred at room temperature for 17 hours, poured into 0 C.-cooled saturated aqueous sodium hydrogen carbonate, and then the mixture was stirred at room temperature for 3 hours. The reaction mixture was extracted with dichloromethane, and the organic layer was washed with saturated aqueous ammonium chloride, and then with saturated saline. The resulting organic layer was dried over anhydrous sodium sulfate, filtered, and then the filtrates were concentrated under reduced pressure.Under argon atmosphere, a tetrahydrofuran solution of lithium aluminum hydride (1.00 M, 26.8 ml, 26.8 mmol) was added at -50 C. to a tetrahydrofuran (50 ml) solution of the resulting residue, and the reaction mixture was stirred at -30 C. for 1 hour. Subsequently, the temperature of the mixture was raised to -10 C., and the mixture was stirred for 1 hour. Saturated aqueous sodium sulfate (3 ml), and then diethylether (30 ml) were added to the reaction mixture at the same temperature, and then the mixture was stirred for 30 minutes. Precipitate was filtered by Celite, and the filtrates were concentrated under reduced pressure.Under nitrogen atmosphere, methanesulfonyl chloride (1.41 ml, 18.3 mmol), and then triethylamine (5.09 ml, 36.5 mmol) were added at 0 C. to a dichloromethane (40 ml) solution of the resulting residue, and the mixture was stirred at room temperature for 1 hour. The reaction mixture was washed with saturated aqueous ammonium chloride, saturated aqueous sodium hydrogen carbonate and then with saturated saline. Subsequently, the mixture was dried over anhydrous sodium sulfate and filtered, and then the filtrates were concentrated under reduced pressure. The resulting residue was subjected to flash silica gel chromatography using hexane:dichloromethane=2:3 as the eluent. The resulting fractions were concentrated under reduced pressure to give the title compound (1.44 g, 7.19 mmol, 59%) as a colorless oil.1H-NMR (400 MHz, CDCl3) delta: 2.34-2.50 (2H, m), 2.51-2.65 (1H, m), 2.66-2.80 (2H, m), 3.04 (3H, s), 4.27 (2H, d, J=6.6 Hz).

Reference： [1]Patent: WO2010/32200,2010,A1 .Location in patent: Page/Page column 147-148
[2]Synthesis,2018,vol. 50,p. 4949 - 4957
[3]Patent: US2012/122843,2012,A1 .Location in patent: Page/Page column 40
[4]Patent: US2010/168136,2010,A1 .Location in patent: Page/Page column 33

3
[ 681128-38-1 ]
[ 1246765-49-0 ]

Yield	Reaction Conditions	Operation in experiment
		Preparation 32: 4-(3-chloro-5-(3,3-difluorocyclobutyl)-4,5-dihydro-1H-pyrazol-1-yl)- 2-methylbenzonitrile; Step 1 : ethyl S-O.S-difluorocvclobutvDacrylate; To a solution of <strong>[681128-38-1]ethyl 3,3-difluorocyclobutanecarboxylate</strong> (1.94 g, 11.82 mmol) in dichloromethane (40 ml_) at -78C was added diisobutyl aluminum hydride (13 ml_ of a 1.0M solution in hexanes, 13.0 mmol). The reaction was stirred at -78C for 45 min. Saturated aqueous ammonium chloride (40 ml_) was added, and the resulting mixture stirred overnight at room temperature. The biphasic mixture was filtered through celite. The organic layer was dried over sodium sulfate, filtered and concentrated to give 3,3- difluorocyclobutanecarboxaldehyde which was used immediately without further purification. To a suspension of sodium hydride, 60 wt% dispersion in mineral oil (487 mg, 12 mmol) in tetrahydrofuran at 0C was added triethyl phosphonoacetate (2.4 mL, 12.0 mmol) dropwise. After addition was complete, the mixture was allowed to warm to room temperature, and stirred until the suspension cleared (~10 min.). 3,3- difluorocyclobutanecarboxaldehyde was added as a solution in tetrahydrofuran (10 mL). The resulting solution was stirred at room temperature 4 h. Diethyl ether (40 mL) was added, and the reaction was quenched by addition of saturated aqueous ammonium chloride (20 mL). The organic layer was dried over magnesium sulfate, filtered and concentrated. The crude residue was purified by silica gel chromatography eluting with a gradient of 0%-5% ethyl acetate in heptane to yield ethyl 3-(3,3- difluorocyclobutyl)acrylate (498 mg, 22%) as a yellow oil. 1 H NMR ( 400 MHz,CHLOROFORM-d) delta ppm 1.30 (3 H, t, J=7.1 Hz), 2.49 (2 H, m), 2.83 (2 H, m), 2.94 (1 H, m), 4.21 (1 H, q, J=7.2 Hz), 5.85 (1 H, dd, J=15.5, 1.3 Hz), 7.00 (1 H, dd, J=15.5, 7.3 Hz).

Reference： [1]Patent: WO2010/116282,2010,A1 .Location in patent: Page/Page column 67
[2]Patent: US2012/122843,2012,A1
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 2058 - 2073

4
[ 681128-38-1 ]
[ 1375710-65-8 ]