[ CAS No. 31181-79-0 ] {[proInfo.proName]}

Name: 31181-79-0|(3-Fluoropyrid-2-yl)methanol|97%
Brand: Ambeed
SKU: A168991
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Quality Control of [ 31181-79-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 31181-79-0 ]

Product Details of [ 31181-79-0 ]

CAS No. :	31181-79-0	MDL No. :	MFCD09025826
Formula :	C₆H₆FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKTCIWBKNWUDAX-UHFFFAOYSA-N
M.W :	127.12	Pubchem ID :	19703803
Synonyms :

Calculated chemistry of [ 31181-79-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.32
TPSA :	33.12 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.68 mg/ml ; 0.0761 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	56.7 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.03 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 31181-79-0 ]

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

Application In Synthesis of [ 31181-79-0 ]

* 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 [ 31181-79-0 ]
Downstream synthetic route of [ 31181-79-0 ]

[ 31181-79-0 ] Synthesis Path-Upstream 1~5

1
[ 918793-01-8 ]
[ 31181-79-0 ]

Yield	Reaction Conditions	Operation in experiment
82%	With hydrogen In methanol for 20 h;	Preparation 59; (3-Fluoro-pyridin-2-yl)-methanolDissolve (6-bromo-3-fluoro-pyridin-2-yl)-methanol (850 mg, 4.13 mmol) in methanol (40 mL) then purge the solution with nitrogen. Add palladium on carbon (200 mg of 5percent wet) and stir the mixture under a hydrogen atmosphere (2 balloons) for 20 h. Filter the mixture through Celite.(R). and wash the filter cake with methanol. Concentrate the filtrate under reduced pressure and dissolve the resulting residue in chloroform (150 mL). Wash the organics with saturated aqueous sodium bicarbonate (75 mL), dry over magnesium sulfate, filter, and concentrate to give 433 mg (82percent) of the title compound which is used without further purification. ¹H NMR (300 MHz, CDCl₃): δ 8.40 (m, IH), 7.42-7.36 (m, IH), 7.29-7.23 (m, IH), 4.84 (s, 2H), 3.97 (br s, IH); MS (APCI): m/z 110 [C₆H₆FNO - H₂O + H]⁺.

Reference： [1] Patent: WO2007/2181, 2007, A2, . Location in patent: Page/Page column 165

2
[ 31224-43-8 ]
[ 31181-79-0 ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium borohydrid In ethanol; ethyl acetate	2-Hydroxymethyl-3-fluoropyridine A solution of 2-formyl-3-fluoropyridine (4.0 g, 32 mmol) and sodium borohydride (309 mg, 8 mmol) in absolute ethanol (40 mL) was stirred at 0° C. for 15 minutes and at room temperature for 1 hour. The reaction was quenched with saturated aqueous ammonium chloride (5 mL) and filtered through diatomaceous earth to remove solids. The filtrate was evaporated and the resultant white solid was dissolved in ethyl acetate and water. The aqueous layer was extracted with ethyl acetate (5*30 mL) and the combined extracts were dried over anhydrous sodium sulfate. Solvent removal provided 3.78 g (93percent) of the titled product as a pale yellow oil: IR (CHCl₃, cm^-1) 3607, 3439, 3019, 1607, 1576, 1451, 1416, 1312, 1257, 1218, 1209, 1167, 1105, 1053, 857, 803; ¹ H NMR (300 MHz, CDCl₃) δ8.38 (m, 1H), 7.39 (m, 1H), 7.26 (m, 1H), 4.83 (s, 2H), 3.73 (br s, 1H); MS (FD) m/e 127 (M⁺);

Reference： [1] Patent: US5593993, 1997, A,

3
[ 31181-71-2 ]
[ 31181-79-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450

4
[ 113209-81-7 ]
[ 31181-79-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450

5
[ 31181-79-0 ]
[ 149463-07-0 ]

Reference： [1] Patent: US5593993, 1997, A,

[ 31181-79-0 ] Synthesis Path-Downstream 1~37

1
[ 31181-79-0 ]
[ 149489-32-7 ]

Yield	Reaction Conditions	Operation in experiment
80%	With thionyl chloride; In dichloromethane; at 0℃; for 1h;	Preparation 60; 2-Chloromethyl-3-fluoro-pyridine EPO <DP n="167"/>Dissolve <strong>[31181-79-0](3-fluoro-pyridin-2-yl)-methanol</strong> (215 mg, 1.69 mmol) in dichloromethane (10 mL) and cool to 0 0C. Add thionyl chloride (160 muL, 2.20 mmol) and stir the reaction for one hour. Add dichloromethane (50 mL) and stir the reaction with saturated aqueous sodium bicarbonate (2 x 40 mL) and brine (2 x 40 mL). Separate and dry the organic portion over magnesium sulfate, filter, and concentrate under reduced pressure to provide 198 mg (80%) of product, which is used without further purification. MS: m/z 146, 148 [C6H5ClFN + I]+; 1H NMR (300 MHz, CDCl3): delta 8.41-8.44 (m, IH), 7.41-7.47 (m, IH), 7.28-7.34 (m, IH), 4.75 (d, J = 2.0 Hz, 2H); 19F NMR (282 MHz, CDCl3): delta -123.8.
66.5%	With thionyl chloride; In dichloromethane; at 0 - 20℃; for 2h;	To a solution of <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (1.8 g, 13.8 mmol, 1 equiv) in DCM( 20 mL) was added SOCh ( 2.5 mL, 35 mmol, 2.5 equiv) dropwise at 0C. The resulting mixture was stirred at room temperature for 2 hours. The reaction mixture was quenched with saturated aqueous NaHCCb solution and extracted with DCM (3 * 20 mL). The combined organic layers were dried over anhydrous Na2S04 and concentrated in vacuo. The residue was purified by column chromatography (eluted with PE/EtOAc = 5/1) to afford the title compound 2-(chloromethyl)-3-fluoropyridine (1.33 g, 66.5% yield). LC-MS: m/z 146.0, 148.0 (M+H) +

Reference： [1]Patent: WO2007/2181,2007,A2 .Location in patent: Page/Page column 165-166
[2]Patent: WO2019/169193,2019,A1 .Location in patent: Page/Page column 149-150
[3]Journal of Medicinal Chemistry,1992,vol. 35,p. 438 - 450

2
[ 31181-71-2 ]
[ 31181-79-0 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 438 - 450

4
[ 918793-01-8 ]
[ 31181-79-0 ]

Yield	Reaction Conditions	Operation in experiment
82%	With hydrogen;palladium over charcoal; In methanol; for 20h;	Preparation 59; (3-Fluoro-pyridin-2-yl)-methanolDissolve (6-bromo-3-fluoro-pyridin-2-yl)-methanol (850 mg, 4.13 mmol) in methanol (40 mL) then purge the solution with nitrogen. Add palladium on carbon (200 mg of 5percent wet) and stir the mixture under a hydrogen atmosphere (2 balloons) for 20 h. Filter the mixture through Celite.(R). and wash the filter cake with methanol. Concentrate the filtrate under reduced pressure and dissolve the resulting residue in chloroform (150 mL). Wash the organics with saturated aqueous sodium bicarbonate (75 mL), dry over magnesium sulfate, filter, and concentrate to give 433 mg (82percent) of the title compound which is used without further purification. 1H NMR (300 MHz, CDCl3): delta 8.40 (m, IH), 7.42-7.36 (m, IH), 7.29-7.23 (m, IH), 4.84 (s, 2H), 3.97 (br s, IH); MS (APCI): m/z 110 [C6H6FNO - H2O + H]+.

Reference： [1]Patent: WO2007/2181,2007,A2 .Location in patent: Page/Page column 165

5
[ 31181-79-0 ]
[ 122307-45-3 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 438 - 450

6
[ 31181-79-0 ]
[ 122307-46-4 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 438 - 450

7
[ 113209-81-7 ]
[ 31181-79-0 ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 438 - 450

8
[ 31224-43-8 ]
ammonium chloride [ No CAS ]
[ 31181-79-0 ]

Yield	Reaction Conditions	Operation in experiment
3.78 g (93%)	With sodium borohydrid; In ethanol; ethyl acetate;	2-Hydroxymethyl-3-fluoropyridine A solution of 2-formyl-3-fluoropyridine (4.0 g, 32 mmol) and sodium borohydride (309 mg, 8 mmol) in absolute ethanol (40 mL) was stirred at 0° C. for 15 minutes and at room temperature for 1 hour. The reaction was quenched with saturated aqueous ammonium chloride (5 mL) and filtered through diatomaceous earth to remove solids. The filtrate was evaporated and the resultant white solid was dissolved in ethyl acetate and water. The aqueous layer was extracted with ethyl acetate (5*30 mL) and the combined extracts were dried over anhydrous sodium sulfate. Solvent removal provided 3.78 g (93percent) of the titled product as a pale yellow oil: IR (CHCl3, cm-1) 3607, 3439, 3019, 1607, 1576, 1451, 1416, 1312, 1257, 1218, 1209, 1167, 1105, 1053, 857, 803; 1 H NMR (300 MHz, CDCl3) delta8.38 (m, 1H), 7.39 (m, 1H), 7.26 (m, 1H), 4.83 (s, 2H), 3.73 (br s, 1H); MS (FD) m/e 127 (M+);

Reference： [1]Patent: US5593993,1997,A

9
[ 31181-79-0 ]
[ 149463-07-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In dichloromethane;	2-chloromethyl-3- fluoropyridine hydrochloride To a solution of <strong>[31181-79-0]2-hydroxymethyl-3-fluoropyridine</strong> (3.43 g, 27 mmol) in dichloromethane (30 mL) cooled to -10° C. was added neat thionyl chloride (4.4 mL, 60 mmol) dropwise over 5 minutes. The resultant pale green solution was stirred at -10° C. for 3 hours followed by evaporation to dryness to provide 4.66 g (.95percent) of the titled product as an off-white crystalline solid: IR (CHCl3, cm-1) 2984, 1732, 1551, 1470, 1452, 1333, 1286, 1273, 1237, 1219, 1208, 1193, 1094, 905, 863, 806; 1 H NMR (300 MHz, CDCl3) delta8.69 (m, 1H), 8.06 (m, 1H), 7.89 (m, 1H), 5.09 (s, 2H); MS (FD) m/e 145 (M+ free base), 147 (M+2 free base)

Reference： [1]Patent: US5593993,1997,A

10
[ 31181-79-0 ]
[ 1301167-65-6 ]
3-fluoro-2-[4-[1-(2-fluoroethyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxymethyl]pyridine*1.2 succinic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5820 - 5835

11
[ 31181-79-0 ]
[ 1301167-65-6 ]
[ 1301168-14-8 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5820 - 5835

12
[ 31181-79-0 ]
[ 1372891-61-6 ]

Reference： [1]Patent: US2013/203802,2013,A1

13
[ 31181-79-0 ]
[ 124-63-0 ]
[ 1372891-55-8 ]

Yield	Reaction Conditions	Operation in experiment
78%	With diethylamine; In dichloromethane; at 0℃;	General procedure: Intermediate 18: (3,5-difluoro-2-pyridinyl)methyl methanesulfonate Intermediate 9 (3,5-difluoro-2-pyridinyl)methanol (114 mg, 0.786 mmol) was dissolved in DCM (anh) (6 mL) at 0° C. N,N-diethylethanamine (ALDRICH, 0.131 mL, 0.943 mmol) and methanesulfonyl chloride (ALDRICH, 0.067 mL, 0.864 mmol) were added. Reaction mixture was stirred at 0° C. for 1 h 30 min. Crude of reaction was partitioned between water and DCM, aqueous layer was extracted with DCM (2*10 mL). Organic layers were dried over MgSO4 (anh) and filtered. Solvent was eliminated to yield title compound (3,5-difluoro-2-pyridinyl)methyl methanesulfonate (137 mg, 0.614 mmol, 78percent yield). 1H NMR (400 MHz, DMSO-d6) delta ppm: 1H NMR (300 MHz, DMSO-d6) delta ppm: 8.58 (d, 1H), 8.06-8.11 (m, 1H), 5.36 (d, 2H), 3.27 (s, 3H). [ES+MS] m/z 224 (MH+). Intermediates 19-21 were prepared by methods analogous to that described for Intermediate 18 but replacing the alcohol ((3,5-difluoro-2-pyridinyl)methanol) with that indicated in Table 2. Reaction times varied from 1 h to 4 h.
	With triethylamine; In tetrahydrofuran; at 0℃; for 2h;	To a solution of <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (230 mg) and triethylamine (74 mg) in THF (5 mL) was added methanesulfonyl chloride (71 mg) at 0°C, and the reaction mixture was stirred at 0°C for 2 hr. The reaction mixture was concentrated under reduced pressure, a saturated aqueous sodium hydrogen carbonate solution was added, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure to give the title compound. MS (ESI+) : [M+H]+206.2.
	With triethylamine; In dichloromethane; at 0 - 20℃;	The mesylate of <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (100 mg) was prepared by reaction with methanesulfonyl chloride (1 .1 eq) and triethylamine (2 eq) in DCM at 0 °C, with warming to ambient temperature. N-[1 -(Fluoromethyl)cyclopropyl]-3-[(1 -methylpyrazol-4- yl)methyl]-2,4-dioxo-1 1H-quinazoline-6-sulfonamide (100 mg, 0.260 mmol), the crude mesylate (55 mg, 0.286 mmol) and potassium carbonate (43 mg, 0.312 mmol) in DMF was conventionally heated to 70 °C for 4 h. Usual work-up afforded the desired product (15 mg, 0.030 mmol, 1 1 percent) as a white powder.

Reference： [1]Patent: US2013/203802,2013,A1 .Location in patent: Paragraph 0255; 0256; 0257
[2]Patent: EP2889291,2015,A1 .Location in patent: Paragraph 0708
[3]Patent: WO2016/92326,2016,A1 .Location in patent: Paragraph 00779

14
[ 31181-79-0 ]
[ 76-05-1 ]
[ 173530-73-9 ]
ethyl 8-[(3-fluoropyridin-2-yl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carboxylate trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		Ethyl 8-[(3-fluoropyridin-2-yl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carboxylate trifluoroacetate 144 mg of <strong>[173530-73-9]ethyl 8-hydroxy-2-methylimidazo[1,2-a]pyridine-3-carboxylate</strong> (Example 3A, 0.65 mmol) were dissolved in 3.9 ml of THF, and 100 mg of (3-fluoropyridin-2-yl)methanol (0.79 mmol), 189 mg of triphenylphosphine (0.72 mmol) and then 0.15 ml of diisopropyl azodicarboxylate (0.72 mmol) were added. The reaction mixture was stirred at RT overnight and then purified by preparative HPLC (RP18 column, mobile phase: acetonitrile/water gradient with addition of 0.1percent TFA). This gave 198 mg (68percent of theory, purity 99percent) of the target compound. LC-MS (Method 1): Rt=0.84 min

Reference： [1]Patent: US2014/128386,2014,A1 .Location in patent: Paragraph 1426; 1427

15
[ 31181-79-0 ]
4-((3-fluoropyridin-2-yl)methoxy)-2-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)benzonitrile [ No CAS ]

Reference： [1]Patent: EP2889291,2015,A1

16
[ 31181-79-0 ]
4-((3-fluoropyridin-2-yl)methoxy)-2-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)benzoic acid [ No CAS ]

Reference： [1]Patent: EP2889291,2015,A1

17
[ 31181-79-0 ]
methyl 3-(5-hydroxy-2-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate [ No CAS ]
methyl 3-(5-((3-fluoropyridin-2-yl)methoxy)-2-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9 mg	With tri-tert-butyl phosphine; 1,1'-azodicarbonyl-dipiperidine; In tetrahydrofuran; at 100℃; for 1h;Microwave irradiation;	To a solution of methyl 3-(5-hydroxy-2-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate (500 mg), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (407 mg) and tri-tert-butylphosphine (809 mg) in THF (10 mL) was added 1,1'-(azodicarbonyl)dipiperidine (1009 mg), and the reaction mixture was stirred under microwave irradiation at 100°C for 1 hr. The reaction mixture was concentrated under reduced pressure, a saturated aqueous sodium hydrogen carbonate solution was added, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography (ethyl acetate/hexane), and collected by HPLC (C18, mobile phase: water/acetonitrile (0.1percent TFA-containing system)). To the obtained fraction was added a saturated aqueous sodium hydrogen carbonate solution, and the mixture was extracted with ethyl acetate, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give the title compound (9 mg). MS (ESI+): [M+H]+422.3.

Reference： [1]Patent: EP2889291,2015,A1 .Location in patent: Paragraph 0702

18
[ 31181-79-0 ]
methyl 4-hydroxy-2-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)benzoate [ No CAS ]
methyl 4-((3-fluoropyridin-2-yl)methoxy)-2-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.96 g		To a solution of <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (0.50 g) and methanesulfonyl chloride (0.37 mL) in THF (5 mL) was added dropwise triethylamine (1.1 mL) at 0°C, and the obtained mixture was stirred at 0°C for 1.5 hr. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was dissolved in DMF (10 mL), and methyl 4-hydroxy-2-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)benzoate (1.17 g) and potassium carbonate (1.36 g) were added. The obtained mixture was stirred at 70°C overnight. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate) to give the title compound (0.96 g). 1H NMR (300 MHz, DMSO-d6) delta 3.66 (3H, s), 4.79 (2H, brs), 5.34 (2H, d, J = 1.9 Hz), 6.79-6.96 (2H, m), 7.02-7.25 (4H, m), 7.46-7.63 (1H, m), 7.72-7.90 (2H, m), 8.40-8.54 (1H, m), 9.48 (1H, s).

Reference： [1]Patent: EP2889291,2015,A1 .Location in patent: Paragraph 0705

19
[ 31181-79-0 ]
2-chloro-4-(pyrimidin-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine [ No CAS ]
2-[(3-fluoropyridin-2-yl)methoxy]-4-(pyrimidin-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47 mg	With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; In toluene; at 100℃; for 5h;Inert atmosphere;	Example 26 2-[(3-Fluoropyridin-2-yl)methoxy]-4-(pyrimidin-5-yl )-6,7-dihydro-5H-cyclopenta[b]pyridine To 2-chloro-4-(pyrimidin-5-yl)-6,7-dihydro-5H-cyclopen ta[b]pyridine (70 mg), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (46 mg), t-Bu-X-Phos (31 mg), Pd2(dba)3·CHCl3 (19 mg) and cesium carbonate (295 mg) was added toluene (3 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100°C for 5 hours. After the reaction mixture was allowed to return to room temperature, diluted with ethyl acetate, filtered through a short column, and the solvent was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography to give the title compound (47 mg) as a white solid. [MS (ESI) m/z 323.4 (M+H)+]

Reference： [1]Patent: EP2891656,2015,A1 .Location in patent: Paragraph 0146

20
[ 31181-79-0 ]
2-chloro-4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinoline [ No CAS ]
2-[(3-fluoropyridin-2-yl)methoxy]-4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27 mg	With 4,5-bis-(di-tert-butyl-phosphanyl)-9,9-dimethyl-9H-xanthene; tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; In toluene; at 100℃; for 11h;Inert atmosphere;	Example 187 2-[(3-Fluoropyridin-2-yl)methoxy]-4-(2-methylpyrimi din-5-yl)-5,6,7,8-tetrahydroquinoline To 2-chloro-4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahy droquinoline (60 mg), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (38 mL), Pd2(dba)3 (21 mg), t-Bu-X-Phos (24 mg) and cesium carbonate (150 mg) was added toluene (2 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100°C for 11 hours. After the reaction mixture was allowed to return to room temperature, the reaction mixture was added with water and ethyl acetate, and subjected to extraction. The organic layer was dried over anhydrous sodium sulfate, filtered off, and the filtrate was evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography and by recycling preparative gel permeation chromatography (Japan Analytical Industry, Co. Ltd., LC-9201) to give the title compound (27 mg) as a white powder. [MS (ESI) m/z 351.3 (M+H)+]

Reference： [1]Patent: EP2891656,2015,A1 .Location in patent: Paragraph 0374

21
[ 31181-79-0 ]
2-chloro-4-[(4-methoxybenzyl)oxy]-5,6,7,8-tetrahydroquinoline [ No CAS ]
2-[(3-fluoropyridin-2-yl)methoxy]-4-[(4-methoxybenzyl)oxy]-5,6,7,8-tetrahydroquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
113 mg		[Step 2] Production of 2-[(3-fluoropyridin-2-yl)methoxy]-4-[(4-methoxybenz yl)oxy]-5,6,7,8-tetrahydroquinoline To 2-chloro-4-[(4-methoxybenzyl)oxy]-5,6,7,8-tetrahydr oquinoline (200 mg), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (109 mL), Pd2(dba)3 (60 mg), t-Bu-X-Phos (67 mg) and potassium phosphate (280 mg) was added toluene (5 mL), and the mixture was degassed, then stirred under Ar atmosphere at 100°C for 4 hours. The reaction mixture was added with NaO-t-Bu (127 mg), and further stirred at 100°C for 2 hours. The solvent of the reaction mixture was evaporated under reduced pressure and the resulting residue was purified by silica gel column chromatography to give the title compound (113 mg) as red oil.

Reference： [1]Patent: EP2891656,2015,A1 .Location in patent: Paragraph 0380

22
[ 31181-79-0 ]
[ 884494-84-2 ]
methyl 2-((3-fluoropyridin-2-yl)methoxy)-4-iodonicotinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.87 g	With sodium hydride; In tetrahydrofuran; mineral oil; at 0℃; for 1h;	To a solution of methyl 2-fluoro-4-iodonicotinate (0.70 g) obtained in Reference Example 40 and <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (0.48 g) in THF (7 mL) was added 60percent sodium hydride (0.20 g) at 0°C, and the mixture was stirred at the same temperature for 1 hr. To the reaction solution was added water at 0°C, and the mixture was diluted with ethyl acetate. The organic layer was separated, washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified by silica gel chromatography (hexane-ethyl acetate) to give the title compound (0.87 g). MS: [M+H]+ 389.0 1H NMR (300 MHz, CDCl3) delta 3.89 (3H, s), 5.59 (2H, d, J = 1.9 Hz), 7.24-7.32 (1H, m), 7.35 (1H, d, J = 5.5 Hz), 7.37-7.45 (1H, m), 7.81 (1H, d, J = 5.5 Hz), 8.40 (1H, dt, J = 4.7, 1.3 Hz).

Reference： [1]Patent: EP2921480,2015,A1 .Location in patent: Paragraph 0623; 0624

23
[ 31181-79-0 ]
[ 173530-73-9 ]
[ 1609166-02-0 ]

Yield	Reaction Conditions	Operation in experiment
2.15 g	With cyanomethylenetributyl-phosphorane; In toluene; at 110℃; for 2h;	Preparation Example 3 (0260) A mixture of 2 g of <strong>[173530-73-9]ethyl 8-hydroxy-2-methylimidazo[1,2-a]pyridine-3-carboxylate</strong>, 2 g of (3-fluoropyridin-2-yl)methanol, 4 g of (tributylphosphoranyliden)acetonitrile, and 40 ml of toluene was stirred at 110° C. for 2 hours. The reaction mixture was concentrated under reduced pressure, water was added thereto, and the precipitated solid was collected by filtration. The obtained residue was purified by silica gel column chromatography to obtain 2.15 g of ethyl 8-[(3-fluoropyridin-2-yl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carboxylate.

Reference： [1]Patent: US2015/232464,2015,A1 .Location in patent: Paragraph 0260

24
[ 31181-79-0 ]
2-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)-4-((3-fluoropyridin-2-yl)methoxy)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one [ No CAS ]

Reference： [1]Patent: EP2921480,2015,A1

25
[ 31181-79-0 ]
methyl 2-((3-fluoropyridin-2-yl)methoxy)-4-vinylnicotinate [ No CAS ]

Reference： [1]Patent: EP2921480,2015,A1

26
[ 31181-79-0 ]
methyl 2-((3-fluoropyridin-2-yl)methoxy)-4-formylnicotinate [ No CAS ]

Reference： [1]Patent: EP2921480,2015,A1

27
[ 31181-79-0 ]
N-[1-(fluoromethyl)cyclopropyl]-1-[(3-fluoro-2-pyridyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide [ No CAS ]

Reference： [1]Patent: WO2016/92326,2016,A1

28
[ 31181-79-0 ]
[ 122307-44-2 ]

Yield	Reaction Conditions	Operation in experiment
11%	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 20℃; for 22h;Inert atmosphere;	A solution of 285 mg (2.242 mmol) (3-fluoropyridin-2-yl) -methanol (CAS: 31181-79-0) in dry dichloromethane (9 ml) under an argon atmosphere in an ice water bath with 882 mg (3:36 mmol) of triphenylphosphine and 1.12 of g (3:36 mmol) of carbon tetrabromide was added.The reaction mixture was stirred for 22 hours at room temperature.The solvent was evaporated and the residue was purified by flash chromatography using a prepacked silica gel cartridge: purified (mobile phase cyclohexane-ethyl acetate, gradient 15percent to 30percent)) to give 156 mg (11percent yield, 98percent pure) of the title compound received.

Reference： [1]Patent: TW2016/5850,2016,A .Location in patent: Paragraph 0309

29
[ 31181-79-0 ]
{1-[({7-[(3-fluoropyridin-2-yl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl}carbonyl)amino]-2-methylpentan-2-yl}carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Patent: TW2016/5850,2016,A

30
[ 31181-79-0 ]
N-(2-amino-2-methylpentyl)-7-[(3-fluoropyridin-2-yl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxamide [ No CAS ]

Reference： [1]Patent: TW2016/5850,2016,A

31
[ 31181-79-0 ]
tert-butyl-4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate [ No CAS ]
tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(((3-fluoropyridin-2-yl)methoxy)methyl)quinazolin-4-yl)piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With tetrabutylammomium bromide; sodium hydroxide; In dichloromethane; water; at 50℃; for 48h;Sealed tube;	To a solution of tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4- yl)piperazine-1-carboxylate (494 mg, 1 mmol), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (381 mg, 3 mmol) and Bu4NBr (322 mg, 1 mmol) in 5 mL of DCM, 5 mL of 20percent NaOH aqueous solution was added. The resulting mixture was stirred at 50 oC in a sealed vial for 48 h. The mixture was allowed to cool to RT and partitioned between DCM and water. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified via Isolera One (MeOH/DCM = 0-10percent) to afford the desired product (450 mg.77percent yield).

Reference： [1]Patent: WO2016/164675,2016,A1 .Location in patent: Page/Page column 271

32
[ 31181-79-0 ]
tert-butyl (2R,5S)-4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate [ No CAS ]
tert-butyl (2R,5S)-4-(7-bromo-6-chloro-8-fluoro-2-(((3-fluoropyridin-2-yl)methoxy)methyl)quinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	With tetrabutylammomium bromide; sodium hydroxide; In dichloromethane; at 50℃; for 48h;Sealed tube;	To a solution of tert-butyl (2R,5S)-4-(7-bromo-6-chloro-2- (chloromethyl)-8-fluoroquinazolin-4-yl)-2, 5 -dimethylpiperazine- 1 -carboxylate (500mg, 0.96 mmol), <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (381 mg, 3 mmol) and Bu4NBr (322 mg, 1mmol) in DCM (5 mL), 20percent NaOH aqueous solution (5 mL) was added and the resulting mixture was stirred at 50 °C in a sealed vial for 48 h. The mixture was allowed to cool to RT and partitioned between DCM and water. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was purified via Isolera One(MeOHIDCM = 0-10percent) to afford the desired product (300 mg, 51percent yield)

Reference： [1]Patent: WO2017/87528,2017,A1 .Location in patent: Page/Page column 201; 202

33
[ 31181-79-0 ]
3-(3-((6-fluoropyridin-3-yl)methyl)isoxazol-5-yl)pyridin-2-amine [ No CAS ]
3-(3-((6-((3-fluoropyridin-4-yl)methoxy)pyridin-3-yl)methyl)isoxazol-5-yl)pyridin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%	With potassium tert-butylate; In tetrahydrofuran; for 0.5h;	To a neat mixture of 3-(3-((6-fluoropyridin-3-yl)methyl)isoxazol-5-yl)pyridin-2 -amine (Intermediate E, 50 mg, O. l9mmol) and 3-fluoropyridin-2-yl)methanol (235mg, l.85mmol) was added potassium 2-methylpropane-2-olate (1M in THF, l.85mL, l.85mmol) and the mixture was stirred for 30min. The mixture was transferred to a silica gel samplet which was subsequently loaded on to a Biotage Snap column. The residue was purified by column chromatography (Si02, hexane/ethyl acetate). Combined fractions were concentrated under reduced pressure. Residue was dissolved in acetonitrile (5mL) and water (lOmL), frozen and lyophilized to yield 3-(3-((6-((3-fluoropyridin-2- yl)methoxy)pyridin-3-yl)methyl)isoxazol-5-yl)pyridin-2-amine (40mg, O.l lmmol, 57%) as a white solid. MS: 378.2 [M+H]+.

Reference： [1]Patent: WO2019/113542,2019,A1 .Location in patent: Paragraph 0443; 0444

34
[ 31181-79-0 ]
S-((3-fluoropyridin-2-yl)methyl)ethanethioate [ No CAS ]

Reference： [1]Patent: WO2019/169193,2019,A1

35
[ 31181-79-0 ]
(3-fluoropyridin-2-yl)methanesulfonyl chloride [ No CAS ]

Reference： [1]Patent: WO2019/169193,2019,A1

36
[ 31181-79-0 ]
(3-fluoropyridin-2-yl)methanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2019/169193,2019,A1

37
[ 152126-31-3 ]
[ 31181-79-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 0 - 20 °C / Inert atmosphere 2: diisobutylaluminium hydride / tetrahydrofuran; hexane / 6 h / 0 - 20 °C / Inert atmosphere

Reference： [1]Banerjee, Monali; Basu, Sourav; Ghosh, Rajib; Middya, Sandip; Pryde, David C.; Shrivastava, Ritesh; Surya, Arjun; Yadav, Dharmendra B. [European Journal of Medicinal Chemistry, 2022, vol. 229]

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H200	Unstable explosive
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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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
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H312	Harmful in contact with skin
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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
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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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[ 31181-79-0 ] Synthesis Path-Upstream 1~5

[ 31181-79-0 ] Synthesis Path-Downstream 1~37

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Fluorinated Building Blocks

Alcohols

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Pyridines

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