[ CAS No. 125552-89-8 ] {[proInfo.proName]}

Name: 125552-89-8|4-(Bromomethyl)tetrahydropyran|95%
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Quality Control of [ 125552-89-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 125552-89-8 ]

CAS No. :	125552-89-8	MDL No. :	MFCD03788561
Formula :	C₆H₁₁BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMOOYAKLEOGKJR-UHFFFAOYSA-N
M.W :	179.05	Pubchem ID :	2773286
Synonyms :

Calculated chemistry of [ 125552-89-8 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.8
TPSA :	9.23 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.36 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.39 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.66 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Safety of [ 125552-89-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 125552-89-8 ]

* 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 [ 125552-89-8 ]
Downstream synthetic route of [ 125552-89-8 ]

[ 125552-89-8 ] Synthesis Path-Upstream 1~9

1
[ 125552-89-8 ]
[ 130290-79-8 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1938, vol. 535, p. 37,45

2
[ 14774-37-9 ]
[ 125552-89-8 ]

Yield	Reaction Conditions	Operation in experiment
49%	With N-Bromosuccinimide; triphenylphosphine In dichloromethane at 0 - 20℃;	To a solution of 57 (8.12g, 10mmol) and N-bromobutanimide (NBS) (13.71g, 248mmol) in 130 DCM (400mL) was added PPh₃ (20.17g, 248mmol) at 0°C. The reaction mixture was stirred at room temperature for 1–2h. The resulting mixture was washed with water (20mL) and brine (3×20mL). The organic layer was concentrated and the residue was purified by silica gel flash chromatography (eluting with ethyl acetate in petroleum ether 2–5percent) to give the product58 as a colorless oil (6.2g, yield=49percent). ¹H NMR (400MHz, CDCl₃) δ 3.98 (dd, J=11.2Hz, 4.4Hz, 2H), 3.37 (td, J=12.0Hz, 1.6Hz, 2H), 3.28 (d, J=6.4Hz, 2H), 1.91–1.84 (m, 1H), 1.76 (d, J=13.2Hz, 2H), 1.35 (qd, J=12.4Hz, 4.4Hz, 2H); LC/MS (ESI, m/z) 179.01 [M+H]

Reference： [1] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 896 - 916
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 5512,5514
[3] Justus Liebigs Annalen der Chemie, 1937, vol. 532, p. 80[4] Chem.Abstr., 1940, p. 4396
[5] Journal of the American Chemical Society, 1993, vol. 115, # 18, p. 8401 - 8408

3
[ 132291-95-3 ]
[ 125552-89-8 ]

Yield	Reaction Conditions	Operation in experiment
81%	With lithium bromide In water; acetone	4-(Bromomethyl)oxane (4-Oxanyl)methyl methanesulfonate (12.0 g, 62 mmol) was dissolved in dry acetone (50 mL) and then lithium bromide (32.2 g, 371 mmol) was added. The reaction mixture was refluxed for 6 h under a N₂ atmosphere. The solvent was removed by rotary evaporation. The residue obtained was mixed with water (25 mL) and extracted with dichloromethane (3*25 mL). The combined organic extracts were dried (K₂CO₃), filtered and concentrated by rotary evaporation. The resulting dark brown liquid was distilled (65-70° C., 5 mm) to afford 9.0 g of a colorless liquid (81percent yield).

Reference： [1] Patent: US2004/220214, 2004, A1,

4
[ 14774-37-9 ]
[ 558-13-4 ]
[ 125552-89-8 ]

Reference： [1] Patent: US6326359, 2001, B1,

5
[ 5337-03-1 ]
[ 125552-89-8 ]

Reference： [1] Journal of the American Chemical Society, 1993, vol. 115, # 18, p. 8401 - 8408
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 5512,5514

6
[ 110238-91-0 ]
[ 125552-89-8 ]

Reference： [1] Journal of the American Chemical Society, 1993, vol. 115, # 18, p. 8401 - 8408

7
[ 101691-65-0 ]
[ 125552-89-8 ]

Reference： [1] Journal of the American Chemical Society, 1993, vol. 115, # 18, p. 8401 - 8408

8
[ 125552-89-8 ]
[ 151-50-8 ]
[ 850429-50-4 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1937, vol. 532, p. 80[2] Chem.Abstr., 1940, p. 4396

9
[ 125552-89-8 ]
[ 85064-61-5 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1937, vol. 532, p. 80[2] Chem.Abstr., 1940, p. 4396

[ 125552-89-8 ] Synthesis Path-Downstream 1~25

1
[ 125552-89-8 ]
[ 151-50-8 ]
[ 850429-50-4 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1937,vol. 532,p. 80
Chem.Abstr.,1940,p. 4396

2
[ 101691-65-0 ]
[ 125552-89-8 ]

Reference： [1]Journal of the American Chemical Society,1993,vol. 115,p. 8401 - 8408

3
[ 125552-89-8 ]
[ 2289-75-0 ]
4,5-dimethyl-3-(tetrahydro-pyran-4-ylmethyl)-3H-thiazol-2-ylideneamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13%	at 85℃; for 16h;	4,5-Dimethyl-3-(tetrahvdro-pyran-4-ylmethyl)-3H-thiazol-2-ylideneamineA mixture of 4,5-dirnethyl-thiazol-2~ylamine (0 36 g, 2.8 mmol) and 4- bromomethyltetiahydropyran (0,75 g, 4.2 mmol) was heated at 85 C for 16 hours. <n="62"/>The residue purified by preparative HPLC to afford 80 nig (13%) of the title compound

Reference： [1]Patent: WO2007/140439,2007,A2 .Location in patent: Page/Page column 60-61

4
[ 125552-89-8 ]
[ 85064-61-5 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1937,vol. 532,p. 80
Chem.Abstr.,1940,p. 4396

5
[ 125552-89-8 ]
[ 89976-75-0 ]
4-(tetrahydropyran-4-ylmethyl)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide; dichloromethane; water;	a) 4.9 g (0.03 mol) of <strong>[89976-75-0]6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one</strong> is introduced into 50 ml of dimethylformamide. At 5° C., 0.79 g (0.033 mol) of sodium hydride is added, and the mixture is stirred for 30 minutes at this temperature. Subsequently, 5.9 g (0.033 mol) of 4-bromomethyltetrahydropyran is added, the mixture is stirred for 3 hours at 60° C., 200 ml of water is added, extraction is carried out twice with methylene chloride, followed by drying and evaporation of the solvent under reduced pressure. There is obtained 5 g (64percent) of 4-(tetrahydropyran-4-ylmethyl)-<strong>[89976-75-0]6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one</strong> as an oil.

Reference： [1]Patent: US5080710,1992,A

6
[ 125552-89-8 ]
[ 40248-84-8 ]
[ 1135031-98-9 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3-mercaptophenol With sodium methylate In methanol at 20℃; for 0.166667h; Stage #2: 4-(bromomethyl)tetrahydro-2H-pyran In methanol at 20℃; for 3h;	41 3-Sulfanylphenol (250 mg) was dissolved in methanol (5 mL), and a 28% sodium methoxide-methanol solution (0.5 mL) was added thereto, followed by stirring at room temperature for 10 minutes. 4-(Bromomethyl)tetrahydro-2H-pyrane (410 mg) was added to the reaction mixture, followed by stirring at room temperature for 3 hours. The solvent was evaporated under reduced pressure, and then water was added to the residue, followed by extraction with ethyl acetate. The organic layer was washed with saturated brine and dried. The solvent was evaporated under reduced pressure, and the residue was washed with hexane to obtain 3-[(tetrahydro-2H-pyran-4-ylmethyl)sulfanyl]phenol (265 mg).

Reference： [1]Current Patent Assignee: ASTELLAS PHARMA INC. - EP2194044, 2010, A1 Location in patent: Page/Page column 34

7
[ 125552-89-8 ]
[ 6952-59-6 ]
[ 1260215-06-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	Stage #1: 4-(bromomethyl)tetrahydro-2H-pyran With iodine; magnesium In tetrahydrofuran at 45℃; for 1.5h; Inert atmosphere; Stage #2: 3-cyanobromobenzene In tetrahydrofuran at 45℃; for 2h; Stage #3: With ammonium acetate In tetrahydrofuran; methanol	34i Example 34i 1-(3-Bromophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethanimine Magnesium (0.668 g, 27.47 mmol) and 2 small crystals of I2 was stirred under Ar(g) for 5 min. THF (5 mL) was added followed by dropwise addition of 4-(bromomethyl)tetrahydro- 2H-ρyran (2.95 g, 16.48 mmol) in THF (10 mL). The mixture was heated at 45 0C for 1.5 h and then transferred to a flask containing 3-bromobenzonitrile (2 g, 10.99 mmol) and coρper(I) bromide (0.032 g, 0.22 mmol) in THF (4 mL). The mixture was heated to 45 0C for 2 h. Ammonium acetate (1.270 g, 16.48 mmol) in methanol (7 mL) was added and after 10 min DCM and water was added. The organic phase was dried over MgSO4 and concentrated to give 3.05 g (98% yield) ot the title compound that was used directly in the next step: MS(CI) m/z 282, 284 [M+l]+.

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - WO2011/2408, 2011, A1 Location in patent: Page/Page column 60-61

8
[ 125552-89-8 ]
[ 5932-27-4 ]
[ 1309785-28-1 ]
[ 1309785-30-5 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In acetonitrile; at 20℃; for 18.5h;	To a solution of ethyl 1 H-pyrazole-3-carboxylate (2 g) in MeCN (40 ml) was added cesium carbonate (4.65 g) and the mixture stirred for 30 min when 4-(bromomethyl)tetrahydro-2H- pyran (2.81 g) was added and the mixture stirred at RT for 18 h. The solvent was removed in vacuo and the residue partitioned between dichloromethane (50 ml) and water (20 ml), separated by hydrophobic frit and concentrated. The filtrate was purified by silica (2 x 100 g) cartridge on Flashmaster II using a gradient of DCM and ethyl acetate to give the title compound 1 as a colourless oil, 0.944 g and title compound 2, as a colourless oil, 1 .026g.1 ; LCMS (method B); Rt = 0.90 min, MH+ = 239.2; LCMS (method B); Rt = 0.75 min, MH+ = 239.

Reference： [1]Patent: WO2011/67365,2011,A1 .Location in patent: Page/Page column 69

9
[ 125552-89-8 ]
[ 106-53-6 ]
[ 1021169-66-3 ]

Yield	Reaction Conditions	Operation in experiment
89.15%	Stage #1: para-bromobenzenethiol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.5h; Stage #2: 4-(bromomethyl)tetrahydro-2H-pyran In N,N-dimethyl-formamide; mineral oil at 20℃; for 18h;	12.1 Step 1: 1-1 To a mixture of D-1 (959.96 mg, 5.08 mmol) in DMF (10 mL) was added NaH (243.68 mg, 6.09 mmol, 60%purity) at 20 . The reaction solution was stirred for 0.5 hr at 20 . Then, 4- (bromomethyl) tetrahydropyran (1.0 g, 5.58 mmol) was added. The reaction solution was stirred for further 18 hr at 20 . Then, the solution was concentrated with a rotary evaporator. The crude product was purified by silica gel chromatography (ethyl acetate in petroleum ether, 0 to 10%) to obtain 1-1 (1.3 g, 4.53 mmol, 89.15%yield) .
87.8%	With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 18h;	Preparation of 4-((4-Bromophenylthio)methyl)tetrahydro-2H-pyran (7l) To a solution of 6 (0.634g, 3.38 mmol) in DMF (5 mL) was added sodium hydride (0.2 g, 60% dispersion in mineral oil, 5.03 mmol) and 4-(bromomethyl)-tetrahydro-2H-pyran (0.663 g, 3.702 mmol). The resulting mixture was stirred for 18 h at r.t. The reaction mixture was diluted with water (40 mL) and extracted with EtOAc (2 x 50 mL).The combined organic extracts were dried over MgSO4, filtered, and concentrated. The resultant residue was purified by column chromatography (10% EtOAc in Hexane) to provide the title compound (0.467 g, 87.8%) as a colourless oil. 1H NMR (400 MHz, CDCl3) ppm 1.29 - 1.42 (m, 2 H), 1.68 - 1.82 (m, 3 H), 2.83 (d, J = 6.57 Hz, 2 H), 3.35 (t, J = 11.62 Hz, 2 H), 3.97 (dd, J = 11.37, 3.79 Hz, 2 H), 7.16 - 7.21 (m, 2 H), 7.38 - 7.43 (m, 2 H).

Reference： [1]Current Patent Assignee: ECCOGENE SHANGHAI - WO2021/83209, 2021, A1 Location in patent: Paragraph 00286
[2]Semple, Graeme; Santora, Vincent J.; Smith, Jeffrey M.; Covel, Jonathan A.; Hayashi, Rena; Gallardo, Charlemagne; Ibarra, Jason B.; Schultz, Jeffrey A.; Park, Douglas M.; Estrada, Scott A.; Hofilena, Brian J.; Smith, Brian M.; Ren, Albert; Suarez, Marissa; Frazer, John; Edwards, Jeffrey E.; Hart, Ryan; Hauser, Erin K.; Lorea, Jodie; Grottick, Andrew J. [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 71 - 75]

10
[ 125552-89-8 ]
[ 63839-24-7 ]
6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)indoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 2h;	A mixture of <strong>[63839-24-7]6-bromoindoline</strong> (500 mg, 2.52 mmol), 4-(bromomethyl)tetrahydro-2H-pyran (678 mg, 3.79 mmol) and cesium carbonate (1.234 g, 3.79 mmol) in N,N-dimethylformamide (5.049 mL) was stirred at 110° C. for 2 hours. The mixture was cooled and diluted with 200 mL ethyl acetate. The mixture was washed with water and brine, dried over magnesium sulfate, filtered and concentrated. Purification by silica gel flash chromatography (Isco®, Redi-Sep® column) eluting with a gradient of 2-60percent ethyl acetate/hexane yielded the title compound. MS (ESI) m/z 297 (M+H)+.

Reference： [1]Patent: US2014/275011,2014,A1 .Location in patent: Paragraph 1528

11
[ 125552-89-8 ]
[ 1260386-78-4 ]
[ 1627972-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride In N,N-dimethyl-formamide; mineral oil at 100℃; for 2h;	222.A 6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile Example 222A 6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile To a solution mixture of 6-bromo-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (500 mg, 2.252 mmol) in N,N-dimethylformamide (4504 μl) was added sodium hydride (59.4 mg, 2.477 mmol) followed by 4-(bromomethyl)tetrahydro-2H-pyran (444 mg, 2.477 mmol). The mixture was then stirred at 100° C. After 2 hours, the mixture was cooled to ambient temperature and poured into a 120 mL separatory funnel. The mixture was diluted with 50 mL of ethyl acetate and the organic mixture was washed with a 0.5 molar solution of aqueous sodium bicarbonate (150 mL), water (150 mL), and saturated aqueous brine (1*30 mL), dried over anhydrous magnesium sulfate, filtered and concentrated. Purification by silica gel flash chromatography (Isco, Redi-Sep column) eluting with a gradient of 30-100% ethyl acetate/hexane afforded the title compound
	With sodium hydride In N,N-dimethyl-formamide; mineral oil at 100℃; for 2h;	28.28A 6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile Example 28A 6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile To mixture of 6-bromo-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (500 mg, 2.252 mmol) in N,N-dimethylformamide (4.5 mL) was added sodium hydride (60% dispersion in mineral oil) (59.4 mg, 2.477 mmol) followed by 4-(bromomethyl)tetrahydro-2H-pyran (444 mg, 2.477 mmol). The mixture was heated at 100° C. for 2 hours. The reaction was diluted with 50 mL of ethyl acetate and the organic mixture was washed with a solution of aqueous sodium bicarbonate (150 mL), water (150 mL), and brine (1*30 mL), dried over magnesium sulfate, filtered, concentrated, and purified by silica gel flash chromatography (Isco, Redi-Sep column) eluting with a gradient of 30-100% ethyl acetate/hexane to afford the title compound.

Reference： [1]Current Patent Assignee: ABBVIE INC - US2014/275011, 2014, A1 Location in patent: Paragraph 1807
[2]Current Patent Assignee: ABBVIE INC - US2014/275153, 2014, A1 Location in patent: Paragraph 0599

12
[ 125552-89-8 ]
[ 54923-31-8 ]
3-bromo-2-methyl-6-((tetrahydro-2H-pyran-4-yl)methoxy)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With silver carbonate; In toluene;Reflux;	Step B.3-bromo-2-methyl-6-((tetrahydro-2H-pyran-4-yl)methoxy)pyridine To a stirred solution of <strong>[54923-31-8]5-bromo-6-methylpyridin-2-ol</strong> in toluene was added 4- bromomethyl-tetrahydro-[2H]-pyran (1 equivalent) and Ag2C( (2 equivalents). Then the mixture was heated to reflux overnight. TLC showed <strong>[54923-31-8]5-bromo-6-methylpyridin-2-ol</strong> was consumed. The mixture was filtered and the filtrate was concentrated to afford crude product which was purified by preparative TLC (PE/EA=1/1) to give the title compound. MS m/z: 287 (M+H+).
	With silver carbonate; In toluene;Reflux;	Step B.3-bromo-2-methyl-6-((tetrahydro-2H-pyran-4-yl)methoxy)pyridine To a stirred solution of <strong>[54923-31-8]5-bromo-6-methylpyridin-2-ol</strong> in toluene was added 4- bromomethyl-tetrahydro-[2H]-pyran (1 equivalent) and Ag2C( (2 equivalents). Then the mixture was heated to reflux overnight. TLC showed <strong>[54923-31-8]5-bromo-6-methylpyridin-2-ol</strong> was consumed. The mixture was filtered and the filtrate was concentrated to afford crude product which was purified by preparative TLC (PE/EA=1/1) to give the title compound. MS m/z: 287 (M+H+).

Reference： [1]Patent: WO2015/89809,2015,A1 .Location in patent: Page/Page column 74
[2]Patent: WO2015/95256,2015,A1 .Location in patent: Page/Page column 75

13
[ 125552-89-8 ]
[ 1256546-72-1 ]
(8-(((tetrahydro-2H-pyran-4-yl)methoxy)methyl)-1,4-dioxaspiro[4.5]decan-8-yl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
5.3%		To a stuffed solution of <strong>[1256546-72-1](1,4-dioxaspiro[4.5]decane-8,8-diyl)dimethanol</strong> (5 g, 24 mmol) in dry DMF (50 ml), sodium hydride (60%, 3.95 g, 160 mmol) was added portionwise at 0 C under nitrogen atmosphere. The reaction mixture was stirred to 0-10 C for 45 mm, followed by the addition of 4-(bromomethyl) tetrahydro-2H-pyran (9.2 g, 51 mmol) dropwise in 1 h. The reaction mixture was allowed to stir at room temperature for 16 h. The reaction mixture was poured into ice-cold water and extracted with diethyl ether (3x50 ml). The organic extracts were combined, washed with brine (50 ml) and water (50 ml), dried over anhydrous Na2SO4, filtered and evaporated under reduced pressure to give a yellow viscous residue. The crude product was purified by silica gel column chromatography using mobile phase 0-70% ethyl acetate in hexane to afford the title compound as pale yellow viscous liquid (5.3%). ?H NMR (400 MHz, CDC13) oe: 4.00 (m, 2H), 3.96 (s, 4H), 3.61-3.59 (m, 2H), 3.42-3.28 (m, 4H), 3.30-3.28 (d, I = 8Hz, 2H), 2.92-2.90 (m, 1H), 1.89-1.82 (m, 1H) 1.68-1.62 (m, 8H), 1.57-1.47 (m, 2H), 1.41-1.27 (m, 2H).

Reference： [1]Patent: WO2016/44626,2016,A1 .Location in patent: Paragraph 00495

14
[ 125552-89-8 ]
[ 192810-12-1 ]
[ 75-36-5 ]
methyl 3-bromo-5-(tetrahydro-2H-pyran-4-ylmethoxy)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	Stage #1: 4-(bromomethyl)tetrahydro-2H-pyran; 3-bromo-5-hydroxy-benzoic acid methyl ester With caesium carbonate In N,N-dimethyl-formamide at 120℃; for 22h; Stage #2: acetyl chloride In methanol at 90℃; for 16h;	16 methyl 3-bromo-5-(tetrahydro-2H-pyran-4-ylmethoxy)benzoate Intermediate 1 (5.1 g, 22.1 mmol), 4-(bromomethyl)tetrahydro-2H-pyran (4.35 g24.3 mmol) and caesium carbonate (36 g, 110 mmol) were stirred in DMF (150 mL)at 120°C for 22h. The reaction mixture was filtered and the filtrate concentratedunder reduced pressure. Crude material (7.1 g) contained the title compoundalongside with the corresponding carboxylic acid.This mixture was stirred in methanol (150 mL) and acetyl chloride (4.23 g, 53.9 mmol) at 90°C for 16 hours. The reaction mixture was filtered and the filtrate concentrated under reduced pressure. Crude material was purified by columnchromatography (silica gel, hexane/ EE gradient) to afford the title compound 6.02 g (83% yield).1H NMR (400 MHz, DMSO-d6) 6 [ppm] 1.26 - 1.39 (m, 2 H) 1.66 (dd, J=12.80, 1.90 Hz, 2 H) 1.94 - 2.06 (m, 1 H) 3.29 - 3.37 (m, 2 H) 3.85 - 3.90 (m, 5 H) 3.92 (d, J=6.34 Hz, 2 H) 7.42 (dd, J=2.41, 1.39 Hz, 1 H) 7.46 (t, J=2.15 Hz, 1 H) 7.62 (t,J=1.52 Hz, 1 H).

Reference： [1]Current Patent Assignee: EVOTEC AG; BAYER AG - WO2016/91776, 2016, A1 Location in patent: Page/Page column 168

15
[ 125552-89-8 ]
[ 23056-10-2 ]
C₉H₁₄N₂OS₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%		j00443J Tb a solution of compound MFW246-.1 (194 mg, 1.23 mmol) in absolute EtOH (41n1) was added NaBH4 (93 nig, 2.47 mmol) at room temperature. The mixture was stirred for ih. and then acetone (2 ml) was slowly introduced. After I h, a solution of 4- (bromomethyi)-tetrahydro-2H-pyran (221 mg, 1,23 mmoi) in EtOH (2 ml) was added. The resulting dark reaction mixture was heated to refiux for 1 h, and was then cooled and concentrated in vacuo. The residue was partitioned between EtOAc and brine. The organic phase was separated, dried (MgSO4), and concentrated in vacuo to give a crude solid which was triturated with diethyl ether/hexane to provide compound MFW3.2024 (250 mg, 88%) LCMS (m/z): 231 [M ÷ H]÷.

Reference： [1]Patent: WO2017/44858,2017,A2 .Location in patent: Paragraph 00443

16
[ 125552-89-8 ]
[ 183673-70-3 ]
C₁₈H₂₉N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In dimethyl sulfoxide; at 0 - 20℃; for 3h;	Preparation of 1-38: A stirred solution of 1-34 (500 mg, 1.85 mmol) in DMSO (10 mL) was charged with 1-37 (0.29 mg, 2.04 mmol) and K2C03 (765 mg, 5.55 mmol) at 0 C. The reaction mixture was stirred for 3 h at RT. The reaction mixture was treated with water (20 mL) and extracted with EtOAc (3 chi 20 mL). The organic phase was collected, washed with brine (3 20 mL), dried over anhydrous Na2S04 and evaporated under reduced pressure. The resultant crude residue was stirred with MTBE (10 mL) and filtered to afford 1-38 as a solid. MS (MM) m/z 368.1 [M + H]+.

Reference： [1]Patent: WO2017/189386,2017,A1 .Location in patent: Page/Page column 39

17
[ 125552-89-8 ]
[ 21101-56-4 ]
1,2-bis(3-((tetrahydro-2H-pyran-4-yl)methoxy)phenyl)disulfane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.9%	With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 3h;
	Stage #1: 3,3’-dihydroxydiphenyl disulfide With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Inert atmosphere; Stage #2: 4-(bromomethyl)tetrahydro-2H-pyran In N,N-dimethyl-formamide; mineral oil at 20℃; Inert atmosphere;

Reference： [1]Current Patent Assignee: NAT INSTITUTE OF BIOLOGICAL SCIENCES BEIJING; NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES - WO2019/196953, 2019, A1 Location in patent: Paragraph 0214
[2]Liu, Yang; Ruan, Hanying; Li, Ying; Sun, Guoliang; Liu, Xiao; He, Wenhui; Mao, Fengfeng; He, Miaomiao; Yan, Liwei; Zhong, Guocai; Yan, Huan; Li, Wenhui; Zhang, Zhiyuan [Journal of Medicinal Chemistry, 2021, vol. 64, # 1, p. 543 - 565]

18
[ 125552-89-8 ]
[ 21101-56-4 ]
3-((tetrahydro-2H-pyran-4-yl)methoxy)benzenethiol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 80 °C 2: sulfuric acid / tetrahydrofuran; methanol / 16 h / 0 - 20 °C
	Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: hydrogenchloride; zinc / tetrahydrofuran; water; methanol / 3 h / 0 °C

Reference： [1]Current Patent Assignee: NAT INSTITUTE OF BIOLOGICAL SCIENCES BEIJING; NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES - WO2019/196953, 2019, A1
[2]Liu, Yang; Ruan, Hanying; Li, Ying; Sun, Guoliang; Liu, Xiao; He, Wenhui; Mao, Fengfeng; He, Miaomiao; Yan, Liwei; Zhong, Guocai; Yan, Huan; Li, Wenhui; Zhang, Zhiyuan [Journal of Medicinal Chemistry, 2021, vol. 64, # 1, p. 543 - 565]

19
[ 125552-89-8 ]
[ 381247-99-0 ]
5-bromo-6-oxo-1-((tetrahydro-2H-pyran-4-yl)methyl)-5-(p-tolyl)-1,6-dihydropyridine-3-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 4h;	5-Bromo-6-oxo-1,6-dihydropyridine-3-carboxylic acid methyl ester (2.3 g, 10 mmol, 1.0 eq)Dissolved in DMF (30 mL), and added 4- (bromomethyl) tetrahydro-2H-pyran (2.15 g, 12 mmol, 1.2 eq) and potassium carbonate (4.15 g, 30 mmol, 3.0 eq). The mixture was heated to 60 C and stirred for 4 hours. After the reaction was detected by LC-MS and TLC, the temperature was lowered to room temperature, suction filtered, the mother liquor was poured into water (50 mL), and EA (50 mL × 3) was extracted. The organic phases were combined, washed with saturated brine 3 times, dried, filtered, and concentrated. The crude product was purified by silica gel column chromatography (100-200 mesh silica gel, PE / EA = 0-50%) to obtain an off-white solid (1.8 g, yield: 55%).

Reference： [1]Patent: CN110041316,2019,A .Location in patent: Paragraph 0675; 0682-0684

20
[ 125552-89-8 ]
[ 120034-05-1 ]
5-bromo-2-oxo-1-((tetrahydro-2H-pyran-4-yl) methyl)-1,2-dihydropyridine-3-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 4h;	5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid methyl ester (2.3 g, 10 mmol, 1.0 eq) was dissolved in DMF (30 mL), and 4- (bromomethyl) tetramethyl was added Hydrogen-2H-pyran (2.15 g, 12 mmol, 1.2 eq) and potassium carbonate (4.15 g, 30 mmol, 3.0 eq). The mixture was heated to 60 C and stirred for 4 hours. After the reaction was detected by LC-MS and TLC, the temperature was lowered to room temperature, suction filtered, the mother liquor was poured into water (50 mL), and EA (50 mL × 3) was extracted. The organic phases were combined, washed with saturated brine 3 times, dried, filtered, and concentrated. The crude product was purified by silica gel column chromatography (100-200 mesh silica gel, PE / EA = 0-50%) to obtain an off-white solid (1.8 g, yield: 55%).

Reference： [1]Patent: CN110041316,2019,A .Location in patent: Paragraph 0693; 0697-0697

21
[ 125552-89-8 ]
[ 52980-28-6 ]
4-oxo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1,4-dihydroquinoline-3-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54.2%	With potassium carbonate In N,N-dimethyl-formamide at 80℃; Inert atmosphere;	19.2 Step 2: Synthesis of 4-oxo-1-((tetrahydro-2H-pyran-4-yl) methyl) -1,4-dihydroquinoline-3-carboxylic acid ethyl ester Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate (0.7 g, 3.22 mmol, 1.0 eq) was dissolved in DMF (4.5 mL), and 4- (bromomethyl) tetrahydro was added -2H-pyran (1.73 g, 9.66 mmol, 3.0 eq) and potassium carbonate (1.34 g, 9.66 mmol, 3.0 eq), and stirred at 80 ° C. overnight under nitrogen protection.The reaction was monitored by TLC. The reaction was concentrated under reduced pressure. Ethyl acetate (15 mL) and water (20 mL) were added. The layers were separated and the organic phase was concentrated. The crude product was purified by silica gel column chromatography (dichloromethane: methanol = 50: 1 30: 1 ) To obtain the product (550.3mg, yield: 54.2%).

Reference： [1]Current Patent Assignee: NANJING TRANSTHERA BIOSCIENCES - CN110041316, 2019, A Location in patent: Paragraph 0561; 0568-0570

22
[ 125552-89-8 ]
[ 173341-02-1 ]
((4-((tetrahydro-2H-pyran-4-yl)methyl)morpholin-2-yl)methyl)carbamic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%	With potassium carbonate; In acetonitrile; at 90℃; for 12h;	Weigh 4-bromomethyltetrahydropyran (1.24g, 6.9mmol),Tert-Butyl N- (morpholin-2-ylmethyl) carbamate (1.00g, 4.62mmol)And potassium carbonate (1.29g, 9.2mmol) in a 100mL single-necked bottle,Add acetonitrile (15mL),The reaction was heated to 90 C and the reaction was stopped for 12h,After cooling to room temperature, the solvent was distilled off under reduced pressure, and the residue was separated and purified by column chromatography (dichloromethane / methanol (v / v) = 10/1)The title compound was obtained as a light yellow liquid (930 mg, 64%).

Reference： [1]Patent: CN110938068,2020,A .Location in patent: Paragraph 0259-0263

23
[ 125552-89-8 ]
[ 1005584-90-6 ]
[ 76-05-1 ]
4-chloro-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazole-5-carboxylic acid trifluoroacetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	Stage #1: 4-(bromomethyl)tetrahydro-2H-pyran; methyl 4-chloropyrazole-3-carboxylate With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 6h; Stage #2: With sodium hydroxide In water; N,N-dimethyl-formamide at 80℃; for 1h; Stage #3: trifluoroacetic acid In water; acetonitrile

Reference： [1]Current Patent Assignee: ONO PHARMACEUTICAL CO LTD; VANDERBILT UNIVERSITY - WO2021/80015, 2021, A1 Location in patent: Paragraph 0431; 0454

24
[ 125552-89-8 ]
[ 35233-17-1 ]
8-methoxy-3-((tetrahydro-2H-pyran-4-yl)methoxy)-6H-benzo[c]chromen-6-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%	With potassium carbonate In N,N-dimethyl-formamide at 80 - 120℃; for 24h;
36%	With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 24h;	9 Preparation of compound 8-methoxy-3-((tetrahydro-2H-pyran-4-yl)methoxy)-6H-benzo(c)benzopyran-6-one (formula 2o): Anhydrous DMF (30mL) was added to a 250mL round bottom flask, intermediate V (9.4mmol, 2.28g), anhydrous K2CO3(12.2mmol, 1.7g) and 4-bromomethyltetrahydropyran ( 12.2mmol), and the temperature was controlled at 80°C, and the reaction was stirred for 24h.The reaction was monitored by TLC (petroleum ether: ethyl acetate = 3:1).After the completion of the reaction, the reaction solution was added to the ice-water mixture to obtain a brown solid.After suction filtration and drying, the brown solid was purified by silica gel (200-300 mesh) column chromatography to obtain compound 2o with a yield of 36%.

Reference： [1]Tang, Long; Jiang, Jianchun; Song, Guoqiang; Wang, Yajing; Zhuang, Ziheng; Tan, Ying; Xia, Yan; Huang, Xianfeng; Feng, Xiaoqing [International Journal of Molecular Sciences, 2021, vol. 22, # 11]
[2]Current Patent Assignee: CHANGZHOU UNIVERSITY - CN113336735, 2021, A Location in patent: Paragraph 0139-0146

25
[ 125552-89-8 ]
[ 1328893-17-9 ]
[ 2758784-80-2 ]
[ 2758784-82-4 ]

Yield	Reaction Conditions	Operation in experiment
1: 58% 2: 40%	With potassium carbonate In acetonitrile at 10 - 80℃; Inert atmosphere; Sealed tube;

Reference： [1]Current Patent Assignee: CHENGDU EASTON BIOPHARMACEUTICALS - WO2022/12456, 2022, A1 Location in patent: Page/Page column 53-54; 68-69

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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:
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H261	In contact with water releases flammable gas
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H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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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
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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
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H351	Suspected of causing cancer
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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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[ 125552-89-8 ] Synthesis Path-Upstream 1~9

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Bromides

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Aliphatic Heterocycles

Tetrahydropyrans

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[ 125552-89-8 ]