141095-78-5|2-Bromo-1-(tetrahydro-2H-pyran-4-yl)ethanone| Ambeed

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Quality Control of [ 141095-78-5 ] Purity: 95% SDS Specification

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Product Details of [ 141095-78-5 ]

CAS No. :	141095-78-5
Formula :	C₇H₁₁BrO₂
M.W :	207.07
SMILES Code :	BrCC(C1CCOCC1)=O
MDL No. :	MFCD11656452
InChI Key :	HYZSWXALTGLKSD-UHFFFAOYSA-N
Pubchem ID :	13197225

Safety of [ 141095-78-5 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314-H290
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405
Class:	8
UN#:	3261
Packing Group:	Ⅱ

Computational Chemistry of [ 141095-78-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	0
Fraction Csp3	0.86
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	42.8
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.73
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	1.05
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.38
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.	0.92
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	2.23
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.46

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.65
Solubility	4.6 mg/ml ; 0.0222 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.	-1.19
Solubility	13.3 mg/ml ; 0.0641 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	-1.99
Solubility	2.12 mg/ml ; 0.0102 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.	-6.82 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	0.0
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)	2.41

Application In Synthesis of [ 141095-78-5 ]

* 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 [ 141095-78-5 ]

[ 141095-78-5 ] Synthesis Path-Downstream 1~35

1
[ 110-89-4 ]
[ 141095-78-5 ]
2-piperidino-1-tetrahydropyran-4-yl-ethanone [ No CAS ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.

2
[ 110-91-8 ]
[ 141095-78-5 ]
[ 861204-12-8 ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.

3
[ 626-58-4 ]
[ 141095-78-5 ]
2-(4-methyl-piperidino)-1-tetrahydropyran-4-yl-ethanone [ No CAS ]

References: [1]Patent: US2400913,1944, .

4
[ 141095-78-5 ]
[ 109-89-7 ]
2-diethylamino-1-tetrahydropyran-4-yl-ethanone [ No CAS ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.

5
[ 80520-85-0 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
10.6 g	With hydrogen bromide; acetic acid; at -10 - 20℃; for 24h;	To a solution of 2-diazo-l-(tetrahydro-2H-pyran-4-yl)ethanone was added hydrogen bromide- acetic acid (5.6 g, 40 mmol) drop wise at -10 C. The mixture was allowed to warm to rt with stirring for 24 h. The reaction was then quenched with saturated aqueous sodium hydrogen carbonate and the mixture was extracted with dichloromethane (80 mL x 3). The combined organic phase was dried over anhydrous sodium sulfate and then filtered. The filtrate was concentrated and the residue was purified by column chromatography on silica gel (eluent: petroleum ether/ethyl acetate = 20/1) to afford the title compound as a brown crystalline solid (10.6 g, 66.6%).

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.
[2]Patent: WO2014/151142,2014,A1 .Location in patent: Paragraph 00108.

6
[ 40191-32-0 ]
[ 141095-78-5 ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.
[2]Patent: WO2014/151142,2014,A1 .

7
[ 141095-78-5 ]
2-morpholino-1-tetrahydropyran-4-yl-ethanol [ No CAS ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 370.

8
[ 13534-99-1 ]
[ 141095-78-5 ]
[ 1232038-73-1 ]

Yield	Reaction Conditions	Operation in experiment
12.0%	With potassium carbonate; In ethanol; at 75℃; for 4h;	3-Bromo-2-pyridinamine (0.504 g, 2.9 mmol) and K2CO3 (0.392 g, 2.84 mmol) were added to a solution of 2-bromo-l-(tetrahydro-2H-pyran-4-yl)ethanone (0.784 g, 3.8 mmol) in EtOH (10 ml). The r.m. was stirred at 75 0C for 4 h. and was then cooled to r.t. Subsequently, DCM was added and the solution was washed with a sat. aq. NaHCO3 solution. The organic layer was dried (MgSO4), filtered and the solvent was evaporated in vacuo. The residue was purified by flash chromatography over silicagel (eluent: mixtures of hexane: EtOAc (ratios: 15:1; 10:1; 5:1; 1 :1)). The desired fractions were collected and worked up. Yield 0.096 g of intermediate 7 (12.0 %).

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9089 - 9106,18.
[2]Patent: WO2010/70008,2010,A1 .Location in patent: Page/Page column 47.

9
[ 109-06-8 ]
[ 141095-78-5 ]
[ 1029805-50-2 ]

Yield	Reaction Conditions	Operation in experiment
86%	In methanol;Reflux;	Reference Example 12; 2-Methyl-1-[2-oxo-2-(tetrahydro-pyran-4-yl)-ethyl]-pyridinium bromide; A mixture of 2-bromo-1-(tetrahydro-pyran-4-yl)-ethanone (0.6 g, 2.89 mmol) and 2-picoline (0.4 mL, 4.3 mmol) in methanol (10 mL) was heated to reflux and maintained overnight. The solvent was removed in vacuo to give a residue which was washed with 20% ethyl acetate in hexane to afford 2-methyl-1-[2-oxo-2-(tetrahydro-pyran-4-yl)-ethyl]-pyridinium bromide (0.75 g, 86%) as a semi-solid.

References: [1]Patent: US2011/9390,2011,A1 .Location in patent: Page/Page column 15.

10
[ 40191-32-0 ]
[ 18107-18-1 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
		Reference Example 5; 2-bromo-1-(tetrahydro-pyran-4-yl)-ethanone; Thionyl chloride (2 mL, 27 mmol) was added to tetrahydro-pyran-4-carboxylic acid (1.1 g, 8.4 mmol) at 10 C. The mixture was warmed to ambient temperature and stirred for 2 h. Excess thionyl chloride was evaporated and the residue co-distilled with toluene to remove the traces of thionyl chloride. The resulting crude acid chloride was dissolved in dry acetonitrile (3 mL) and cooled to 0 C. Trimethylsilyl diazomethane (12.6 mL, 25.3 mmol) was added and the reaction mixture was stirred at ambient temperature for 2 h. It was then cooled to -10 C. and a solution of 15% HBr in acetic acid (2 mL) was added. The mixture was stirred at room temperature for 1 h then quenched with saturated sodium bicarbonate solution and extracted with ether (3×20) mL). The combined ether extracts were washed with brine, dried over anhydrous sodium sulfate and concentrated in vacuo to afford 2-bromo-1-(tetrahydro-pyran-4-yl)-ethanone (620 mg, 35%) as an oil.
3.413 g		Tetrahydro-2H-pyran-4-carboxylic acid (3 g, 23.052 mmol) was dissolved in dry DCM (20 mL) and one drop of DMF added. The reaction mixture was cooled to 0C before Oxalyl chloride (2.212 ml, 25.357 mmol) was added dropwise and the reaction mixture stirred at rt under nitrogen for 2 hours. Solvent was removed in vacuo after this time, before the residue was redissolved in DCM (20 mL) and the resulting solution was added dropwise to a solution of Trimethylsilyldiazomethane (20.75 ml, 41.493 mmol) (2M in hexane) at -10C. The reaction mixture was stirred at rt overnight. The reaction mixture was cooled to -10C again after this time before aqueous Hydrobromic acid(2.4 ml, .00 mmol) (48% in water) was added dropwise. The reaction mixture was allowed to stir at rt for 1 h before being diluted with sat. NaHC03 (aq) and brine. The layers were separated and the aqueous extracted a further 2 times with DCM. The combined organics were dried over MgS04, filtered and solvent removed in vacuo to afford crude material as a brown oil. Crude material was purified by column chromatography (normal phase, 50g, Biotage SNAP cartridge KP-Sil, 50mL per min, gradient 0% to 60% EtOAc in n-hexane 10CV) to afford the title compound (3.413 g, 16.48 mmol, 71.5 % yield) as yellow crystals. LCMS (Acquity UPLC CI 8, 2.1 x 50mm, 1.7mm, 0.6mL per min, 40C, gradient 5- 95% MeCN in water (0.1% formic acid) over 1.50min - held for 0.50min). Retention time 1.05min, ES+: 207.40, 209.40 [MH]+. 1H NMR (400 MHz, CDCl3-

References: [1]Patent: US2011/9390,2011,A1 .Location in patent: Page/Page column 14.
[2]Patent: WO2014/13076,2014,A1 .Location in patent: Page/Page column 100; 101.

11
[ 137052-08-5 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
74.28%	With bromine; In methanol; at -10 - 10℃; for 1.5h;	Method 2: (0049) Cool a solution of 1-tetrahydropyran-4-ylethanone (10 g, 78.02 mmol) in methanol (MeOH; 50 mL) to -10 C. Add bromine (4.01 mL, 78.02 mmol) dropwise. Stir the mixture at 0 C. for 45 minutes and then at 10 C. for 45 minutes. Add an aqueous solution of sulfuric acid (11M, 27.5 mL, 302.50 mmol) and stir the resulting mixture at room temperature overnight. Add water and extract with diethyl ether three times. Combine the organic layers. Wash with an aqueous solution of sodium bicarbonate and water. Dry over anhydrous sodium sulfate and concentrate under reduced pressure to give the title compound (12 g; 74.28% yield) as a white solid. 1H NMR (400.13 MHz, CDCl3) delta 4.00 (m, 2H), 3.95 (s, 2H), 3.45 (m, 2H), 2.98 (m, 1H), 1.78 (m, 4H).

References: [1]Patent: US2016/96823,2016,A1 .Location in patent: Paragraph 0048-0049.
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 9089 - 9106,18.
[3]Chemical Communications,2018,vol. 54,p. 12182 - 12185.

12
[ 141095-78-5 ]
[ 1232035-08-3 ]

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9089 - 9106,18.

13
[ 141095-78-5 ]
[ 1260585-11-2 ]
(8S)-2-chloro-9-[2-oxo-2-(tetrahydropyran-4-yl)ethyl]-8-trifluoromethyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
220 mg		A suspension of 150 mg (0.591 mmol) of (8S)-2-chloro-8-trifluoromethyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one and 578.13 mg (1.77 mmol) of cesium carbonate in 10 mL of acetonitrile is stirred for 15 minutes at room temperature. 146.97 mg (0.709 mmol) of <strong>[141095-78-5]2-bromo-1-(tetrahydropyran-4-yl)ethanone</strong> are then added. After stirring overnight at room temperature, the reaction mixture is evaporated and the residue is taken up in water and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness to give 220 mg of (8S)-2-chloro-9-[2-oxo-2-(tetrahydropyran-4-yl)ethyl]-8-trifluoromethyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one, corresponding to the following characteristics: LC/MS (method G): ESI+ [M+H]+: m/z 380. tr (min) = 1 .94. 1H NMR (300 MHz, delta in ppm, CDCl3): 1.58-2.04 (m, 2H), 2.37 (m, 1 H), 2.5 (m, 1 H), 2.76 (m, 1 H), 3.5 (4H), 3.9 (d, 1 H), 3.96-4.02 (m, 4H), 4.6 (m, 1 H), 5.25 (d, 1 H), 5.99 (s, 1 H).
220 mg		A suspension of 150 mg (0.591 mmol) of (8S)-2-chloro-8-trifluoromethyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one and 578.13 mg (1.77 mmol) of cesium carbonate in 10 mL of acetonitrile is stirred for 15 minutes at room temperature. 146.97 mg (0.709 mmol) of <strong>[141095-78-5]2-bromo-1-(tetrahydropyran-4-yl)ethanone</strong> are then added. After stirring overnight at room temperature, the reaction mixture is evaporated and the residue is taken up in water and extracted with ethyl acetate. The organic phase is dried over magnesium sulfate and evaporated to dryness to give 220 mg of (8S)-2-chloro-9-[2-oxo-2-(tetrahydropyran-4-yl)ethyl]-8-trifluoromethyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one, corresponding to the following characteristics: LC/MS (method G): ESI+ [M+H]+: m/z 380 tr (min)=1.94 1H NMR (300 MHz, delta in ppm, CDCl3): 1.58-2.04 (m, 2H), 2.37 (m, 1H), 2.5 (m, 1H), 2.76 (m, 1H), 3.5 (4H), 3.9 (d, 1H), 3.96-4.02 (m, 4H), 4.6 (m, 1H), 5.25 (d, 1H), 5.99 (s, 1H).

References: [1]Patent: WO2013/190123,2013,A1 .Location in patent: Page/Page column 66.
[2]Patent: US2015/183804,2015,A1 .Location in patent: Paragraph 0645; 0646; 0647.

14
[ 5337-03-1 ]
[ 141095-78-5 ]

References: [1]Patent: WO2014/13076,2014,A1 .
[2]Patent: WO2014/151142,2014,A1 .
[3]Patent: WO2015/109109,2015,A1 .

15
[ 141095-78-5 ]
[ 1421922-06-6 ]
N'-(2,5-dimethyl-4-[4-(tetrahydro-2H-pyran-4-yl)-1,3-thiazol-2-yl]methyl}phenyl)-N-ethyl-N-methylimidoformamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36 mg	In isopropyl alcohol; at 80℃; for 2.5h;	To a 1-methyl-2-pyrrolidone (2.0 mL) solution of the compound (41 mg) obtained by the technique of Reference Example 37, N,N?-carbonyldiimidazole (21 mg) was added, and the resultant was stirred at room temperature for 1 hour. Then, pyrazin-2-amine (14 mg) was added thereto, and the resultant was stirred at room temperature for 1 hour, then at 100 C. for 3.5 hours, then overnight at room temperature, and further at 100 C. for 7.5 hours. A saturated aqueous solution of sodium bicarbonate was added to the reaction solution, followed by extraction with chloroform. An organic layer was separated using a phase separator, and the solvent was distilled off under reduced pressure. The obtained residue was purified by preparative LC to obtain the title compound (2.5 mg) as a pale yellow oil.MS (ESI-APCI): 373[M+H]+1H NMR (600 MHz, CHLOROFORM-d) deltappm 1.15-1.25 (6H, m), 2.17-2.24 (6H, m), 2.99 (3H, s), 3.01-3.24 (3H, m), 3.25-3.69 (4H, m), 4.22 (2H, s), 6.58 (1H, s), 7.01 (1H, s), 7.43 (1H, br. s.), 7.67 (1H, s)

References: [1]Patent: US2014/155597,2014,A1 .Location in patent: Paragraph 0764; 0765; 0766; 0767.

16
[ 141095-78-5 ]
2-chloro-4-(methylamino)pyrimidin-5-ol [ No CAS ]
2-((2-chloro-4-(methylamino)pyrimidin-5-yl)oxy)-1-(tetrahydro-2H-pyran-4-yl)ethan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.5 g	With caesium carbonate; In acetonitrile; at 0℃; for 1h;	To a stirred solution of the 2-chloro-4-(methylamino)pyrimidin-5-ol (3 g, 18.8 mmol) in CH3CN (60 mL) was added cesium carbonate (12.2 g, 37.70 mmol) followed by 2- bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one (3.9 g 18.8 mmol) at 0 oC and stirred for 1 h. After consumption of the starting material (monitored by TLC), the reaction was quenched with a sodium carbonate solution (20 mL) and extracted with EtOAc (2 x 20 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-((2-chloro-4-(methylamino) pyrimidin-5-yl) oxy)-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one (2.5 g) as a yellow solid and used without further purification. LC-MS: 286.1 (M+); (column; X-Select CSH C-18 (50 × 3.0 mm, 3.5 mum); RT 2.86 min. 0.05% Aq TFA: ACN; 0.8 mL/min); TLC: 30% EtOAc:hexanes (Rf: 0.5).
	With caesium carbonate; In acetonitrile; at 0℃; for 1h;	[0221] To a stirred solution of 2-chloro-4-(methylamino) pyrimidin-5-ol (3 g, 18.8 mmol) in CH3CN (60 mL) was added cesium carbonate (12.2 g, 37.70 mmol) followed by 2-bromo- (0556) 1- (tetrahydro-2H-pyran-4-yl) ethan-l-one (3.9 g 18.8 mmol) at 0 C and stirred for 1 h. After consumption of the starting materials (monitored by TLC), the reaction was quenched with a sodium carbonate solution (20 mL) and extracted with EtOAc (2 x 20 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to afford (0557) 2- ((2-chloro-4-(methylamino) pyrimidin-5-yl) oxy)-l-(tetrahydro-2H-pyran-4-yl) ethan-l- one (2.5 g) as a yellow solid and used without further purification. LC-MS: 286.1 (M+); (column; X-Select CSH C-18 (50 3.0 mm, 3.5 mupiiota); RT 2.86 min. 0.05% Aq TFA: ACN; 0.8 mL/min); TLC: 30% EtOAc:hexanes (Rf. 0.5).
2.5 g	With caesium carbonate; In acetonitrile; at 0℃; for 1h;	Synthesis of 2-((2-chloro-4-(methylamino)pyrimidin-5-yl)oxy)-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one To a stirred solution of the 2-chloro-4-(methylamino)pyrimidin-5-ol (3 g, 18.8 mmol) in CH3CN (60 mL) was added cesium carbonate (12.2 g, 37.70 mmol) followed by 2-bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one (3.9 g 18.8 mmol) at 0 C. and stirred for 1 h. After consumption of the starting material (monitored by TLC), the reaction was quenched with a sodium carbonate solution (20 mL) and extracted with EtOAc (220 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-((2-chloro-4-(methylamino)pyrimidin-5-yl)oxy)-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one (2.5 g) as a yellow solid and used without further purification. LC-MS: 286.1 (M+); (column; X-Select CSH C-18 (503.0 mm, 3.5 mum); RT 2.86 min. 0.05% Aq TFA:ACN; 0.8 mL/min); TLC: 30% EtOAc:hexanes (Rf: 0.5).

References: [1]Patent: WO2015/109109,2015,A1 .Location in patent: Paragraph 0338.
[2]Patent: WO2015/138689,2015,A1 .Location in patent: Paragraph 0221.
[3]Patent: US2017/44182,2017,A1 .Location in patent: Paragraph 0370.

17
[ 186581-53-3 ]
[ 40191-32-0 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
2 g		To a stirred solution of tetrahydro-2H-pyran-4-carboxylic acid (1.5 g, 0.01 mmol) in CH2Cl2 (10 mL) was added oxalyl chloride (1.6 g, 0.01 mmol) and DMF (1 drop) at 0 oC. The reaction mixture was warmed to room temperature and stirred for 2 h. After consumption of acid (monitored by TLC), the mixture was concentrated in vacuo. The crude material was dissolved in ether and cooled to -10 oC. A solution of CH2N2 in ether (20 mL) was added and the reaction mixture was warmed to room temperature and stirred for 16 h. After consumption of the starting material (monitored by TLC), the mixture was concentrated in vacuo. To a stirred solution of the crude material in CH2Cl2 (20 mL) was added a solution of 48% aq HBr (5 mL) at -10 oC. The reaction mixture was warmed to room temperature and stirred for 1 h. After consumption of the starting material (monitored by TLC), the reaction was quenched with a sodium bicarbonate solution (50 mL) and extracted with CH2Cl2 (2 x 50 mL). The combined organic extracts were washed successively with a sodium bicarbonate solution (20 mL) and water (20 mL). The organic layer was dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1- one (2 g) as a yellow solid. 1H-NMR (DMSO-d6, 500 MHz): delta 4.49 (s, 2H), 3.83 (d, 2H), 3.33 (t, 2H), 2.90-2.80 (m, 1H), 1.80-1.70 (m, 2H), 1.57-1.44 (m, 2H); TLC: 30% EtOAc:hexanes (Rf: 0.7)

References: [1]Patent: WO2015/109109,2015,A1 .Location in patent: Paragraph 0337.

18
[ 141095-78-5 ]
2-chloro-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine [ No CAS ]

References: [1]Patent: WO2015/109109,2015,A1 .
[2]Patent: US2017/44182,2017,A1 .

19
[ 141095-78-5 ]
N-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/109109,2015,A1 .
[2]Patent: US2017/44182,2017,A1 .

20
[ 141095-78-5 ]
N-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/109109,2015,A1 .
[2]Patent: US2017/44182,2017,A1 .

21
[ 141095-78-5 ]
(+)-N-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]
(-)-N-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/109109,2015,A1 .
[2]Patent: US2017/44182,2017,A1 .

22
[ 141095-78-5 ]
(-)-N-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]
(+)-N-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/109109,2015,A1 .
[2]Patent: US2017/44182,2017,A1 .

23
[ 141095-78-5 ]
N-(1-(2-methoxypyridin-4-yl)piperidin-4-yl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/138689,2015,A1 .

24
[ 141095-78-5 ]
(-)-N-(1-(2-methoxypyridin-4-yl)piperidin-4-yl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]
(+)-N-(1-(2-methoxypyridin-4-yl)piperidin-4-yl)-8-methyl-7-(tetrahydro-2H-pyran-4-yl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-2-amine [ No CAS ]

References: [1]Patent: WO2015/138689,2015,A1 .

25
[ 186581-53-3 ]
[ 5337-03-1 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
		[0220] To a stirred solution of tetrahydro-2H-pyran-4-carboxylic acid (1.5 g, 0.01 mmol) in CH2C12 (10 mL) was added oxalyl chloride (1.6 g, 0.01 mmol) and DMF (1 drop) at 0 C. The reaction mixture was warmed to RT and stirred for 2 h. After consumption of acid (monitored by TLC), the mixture was concentrated in vacuo. The crude mateiral was dissolved in ether and cooled to -10 C. A solution of CH2N2 in ether (20 mL) was added and the reaction mixture was warmed to RT and stirred for 19 h. After consumption of the starting materials (monitored by TLC), the mixture was concentrated in vacuo. To a stirred solution of the crude material in CH2C12 (20 mL) was added a solution of 48% aq HBr (5 mL) at -10 C. The reaction mixture was warmed to RT and stirred for 1 h. After consumption of the starting materials (monitored by TLC), the reaction was quenched with a sodium bicarbonate solution (50 mL) and extracted with CH2C12 (2 x 50 mL). The combined organic extracts were washed successively with a sodium bicarbonate solution (20 mL) and water (20 mL). The organic layer was dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-bromo-l-(tetrahydro-2H-pyran-4-yl) ethan-l-one (2 g, crude) as a yellow solid. 1H- NMR (DMSO- 500 MHz): delta 4.49 (s, 2H), 3.83 (d, 2H), 3.33 (t, 2H), 2.90-2.80 (m, 1H), 1.80-1.70 (m, 2H), 1.57-1.44 (m, 2H); TLC: 30% EtOAc:hexanes (Rf. 0.7).
2 g		Synthesis of 2-bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one To a stirred solution of tetrahydro-2H-pyran-4-carboxylic acid (1.5 g, 0.01 mmol) in CH2Cl2 (10 mL) was added oxalyl chloride (1.6 g, 0.01 mmol) and DMF (1 drop) at 0 C. The reaction mixture was warmed to room temperature and stirred for 2 h. After consumption of acid (monitored by TLC), the mixture was concentrated in vacuo. The crude material was dissolved in ether and cooled to -10 C. A solution of CH2N2 in ether (20 mL) was added and the reaction mixture was warmed to room temperature and stirred for 16 h. After consumption of the starting material (monitored by TLC), the mixture was concentrated in vacuo. To a stirred solution of the crude material in CH2Cl2 (20 mL) was added a solution of 48% aq HBr (5 mL) at -10 C. The reaction mixture was warmed to room temperature and stirred for 1 h. After consumption of the starting material (monitored by TLC), the reaction was quenched with a sodium bicarbonate solution (50 mL) and extracted with CH2Cl2 (2*50 mL). The combined organic extracts were washed successively with a sodium bicarbonate solution (20 mL) and water (20 mL). The organic layer was dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1-one (2 g) as a yellow solid. 1H-NMR (DMSO-d6, 500 MHz): delta 4.49 (s, 2H), 3.83 (d, 2H), 3.33 (t, 2H), 2.90-2.80 (m, 1H), 1.80-1.70 (m, 2H), 1.57-1.44 (m, 2H); TLC: 30% EtOAc:hexanes (Rf: 0.7).

References: [1]Patent: WO2015/138689,2015,A1 .Location in patent: Paragraph 0220.
[2]Patent: US2017/44182,2017,A1 .Location in patent: Paragraph 0369.

26
[ 141095-78-5 ]
2-chloro-4-[(3-tetrahydropyran-4-yl-1H-pyrazol-4-yl)oxy]pyridine [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .

27
[ 141095-78-5 ]
2-chloro-4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxypyridine [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

28
[ 141095-78-5 ]
4-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]benzonitrile [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

29
[ 141095-78-5 ]
4-[(4-[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}pyridin-2-yl)amino]benzamide [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

30
[ 17368-12-6 ]
[ 141095-78-5 ]
2-[(2-chloro-4-pyridyl)oxy]-1-tetrahydropyran-4-ylethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate; In acetone; at 20℃;	Method 2: (0054) Add <strong>[141095-78-5]2-bromo-1-tetrahydropyran-4-yl-ethanone</strong> (10.03 g, 48.42 mmol) and potassium carbonate (10.14 g, 72.62 mmol) to a solution of 2-chloropyridin-4-ol (6.40 g, 48.42 mmol) in acetone (150 mL) and stir the resulting mixture at room temperature overnight. Filter to remove the solid and wash the solid with DCM. Concentrate the filtrate under reduced pressure to give the title compound quantitatively. MS (m/z): 256 (M+1).

References: [1]Patent: US2016/96823,2016,A1 .Location in patent: Paragraph 0053-0054.

31
[ 5337-03-1 ]
[ 18107-18-1 ]
[ 141095-78-5 ]

Yield	Reaction Conditions	Operation in experiment
93.48%		Method 1: (0047) Add oxalyl chloride (28.69 mL, 330.73 mmol) dropwise to a mixture of tetrahydropyran-4-carboxylic acid (39.13 g, 300.67 mmol) in DCM (250 mL) and DMF (15 drops). Stir the mixture at room temperature for 2.5 hours under nitrogen. Concentrate under reduced pressure and dissolve the residue in DCM (250 mL). Add the resulting solution dropwise to (trimethylsilyl)diazomethane (2M in hexanes, 450 mL, 900.00 mmol) at -10 C. and stir the mixture at room temperature overnight. Cool the mixture to 0 C. and add hydrobromic acid (48 wt/wt % in water, 52 mL, 462.73 mmol) dropwise. Stir the mixture at room temperature for two hours. Cool the mixture to 0 C. and add hydrobromic acid (48 wt/wt % in water, 26 mL, 231.36 mmol) dropwise. Stir the mixture at room temperature for two hours. Add water (250 mL), DCM (250 mL) and isolate the organic layer. Extract the aqueous layer with DCM (2×250 mL). Combine the organic layers and wash with saturated aqueous sodium bicarbonate solution and saturated aqueous sodium chloride. Dry over anhydrous sodium sulfate and concentrate under reduced pressure to give the title compound (58.2 g; 93.48% yield) as a brown solid. 1H NMR (300 MHz, CDCl3) delta 4.00 (m, 2H), 3.95 (s, 2H), 3.45 (m, 2H), 2.98 (m, 1H), 1.78 (m, 4H).

References: [1]Patent: US2016/96823,2016,A1 .Location in patent: Paragraph 0046-0047.

32
[ 141095-78-5 ]
2-{4-[(4-[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}pyridin-2-yl)amino]pyridin-2-yl}propan-2-ol methanesulfonate [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

33
[ 141095-78-5 ]
2-{4-[(4-[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}pyridin-2-yl)amino]pyridin-2-yl}propan-2-ol 4-methylbenzenesulfonate [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

34
[ 141095-78-5 ]
4-[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}-N-(1-methyl-1H-pyrazol-5-yl)pyridin-2-amine [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

35
[ 141095-78-5 ]
4-[1-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy}-N-(1-methyl-1H-pyrazol-4-yl)pyridin-2-amine [ No CAS ]

References: [1]Patent: US2016/96823,2016,A1 .
[2]Patent: US2016/96823,2016,A1 .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 141095-78-5 ]

Bromides

A387739 [125552-89-8]

4-(Bromomethyl)tetrahydropyran

Similarity: 0.68

A265102 [16339-93-8]

1-Bromoheptan-2-one

Similarity: 0.63

A134686 [1331776-42-1]

Methyl 4-(bromomethyl)cyclohexanecarboxylate

Similarity: 0.63

A111249 [463961-43-5]

3-(Bromomethyl)cyclobutanone

Similarity: 0.61

A116102 [29823-18-5]

Ethyl 7-bromoheptanoate

Similarity: 0.61

Ketones

A188041 [137052-08-5]

1-(Tetrahydro-2H-pyran-4-yl)ethanone

Similarity: 0.77

A577617 [625099-31-2]

3,3-Dimethyldihydro-2H-pyran-4(3H)-one

Similarity: 0.67

A265102 [16339-93-8]

1-Bromoheptan-2-one

Similarity: 0.63

A102400 [1197-66-6]

2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one

Similarity: 0.63

A139082 [1194-16-7]

2,2-Dimethyltetrahydropyran-4-one

Similarity: 0.63

Related Parent Nucleus of
[ 141095-78-5 ]

Tetrahydropyrans

A188041 [137052-08-5]

1-(Tetrahydro-2H-pyran-4-yl)ethanone

Similarity: 0.77

A688878 [50675-18-8]

Tetrahydropyran-4-carbaldehyde

Similarity: 0.70

A387739 [125552-89-8]

4-(Bromomethyl)tetrahydropyran

Similarity: 0.68

A577617 [625099-31-2]

3,3-Dimethyldihydro-2H-pyran-4(3H)-one

Similarity: 0.67

A139082 [1194-16-7]

2,2-Dimethyltetrahydropyran-4-one

Similarity: 0.63

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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

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CAS No.: 141095-78-5

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