508177-67-1|5-(Aminomethyl)-2-fluoroanisole| Ambeed

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Quality Control of [ 508177-67-1 ] Purity: 98% SDS Specification

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Product Details of [ 508177-67-1 ]

CAS No. :	508177-67-1
Formula :	C₈H₁₀FNO
M.W :	155.17
SMILES Code :	COC1=C(F)C=CC(CN)=C1
MDL No. :	MFCD04116362
Boiling Point :	No data available
InChI Key :	CBODMDXBVNUXJY-UHFFFAOYSA-N
Pubchem ID :	44203124

Safety of [ 508177-67-1 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338
Class:	8
UN#:	2735
Packing Group:	Ⅲ

Application In Synthesis of [ 508177-67-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 508177-67-1 ]

[ 508177-67-1 ] Synthesis Path-Downstream 1~35

1
[ 243128-37-2 ]
[ 508177-67-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen; acetic acid;palladium 10% on activated carbon; under 3112.81 Torr; for 8h;	Preparation 98; 4-Fluoro-3-methoxy-benz lamine; Add 4-fluoro-3-methoxy-benzonitrile (2 g, 0. 01 mol), 10% palladium on carbon (0.400 g) and glacial acetic acid (120 ml) to a pressure vessel. Purge the reaction vessel with nitrogen, purge the reaction vessel with hydrogen, pressurize the reaction mixture with hydrogen (415 Kpa), seal the vessel, and agitate the reaction. After 8 hours stop the agitation, vent the excess hydrogen from the vessel and purge the vessel with nitrogen. Filter the reaction mixture to remove the 5% palladium on carbon and return the filtrate for product isolation. Concentrate the crude solution, re-dissolve in CH2C12 (80mL) and washe with 5N NaOH (35mL). Separate the organic and aqueous phases and extract the aqueous with additional CHUCK (20mL). Combine the organic solutions, dry, filter and concentrate to give the crude material 2. 08g (100%). The title compound as the major product (Rf = 0.12, 10% MeOH/CH2C12) is used without further purification. MS (ES+) 156.1 (M+1) +. lH NMR (400MHz, CDC13) : 8 7. 01 (dd, 1H, J= 8.2, 11.4), 6.95 (dd, 1H, J = 2. 1,8. 4), 6.80 (m, 1H), 3.89 (s, 3H), 3.82 (s, 2H), 1.54 (br s, 2H).
86%		A flame dried 50 mL round bottom flask was charged with lithium aluminum hydride (0.63 g, 16.6 mmol) and to this was added tetrahydrofuran (25 mL). The solution was cooled to 0 0C and 3-methoxy-4-fluorobenzonitrile (1.0 g, 6.62 mmol) was added in one portion. The ice bath was removed after an hour and the resulting mixture was stirred for 16 h after which it was cooled to 0 0C and quenched by adding 0.63 mL water, 0.63 mL 15% NaOH and 1.89 mL water drop- wise and in succession. The mixture was stirred for 20 min and filtered. The filtrate was concentrated in vacuo to obtain 890 mg (86%) of the title compound as an oil. NMR indicated no further purification was required. 1H NMR (300 MHz, DMSO-fife): δ 7.1 (m, 2H), 6.85 (m, IH), 3.84 (s, 3H), 3.7 (s, 2H). 13C NMR (75 MHz, DMSO-^6): δ 150.0 (d, J = 240 Hz), 146.6 (d, J = 10.5 Hz), 141.1 (d, J = 3.75 Hz), 118.75 (d, J = 6.75 Hz), 115.1 (d, J = 18 Hz), 112.5, 55.75, 45.2. HRMS: Calc'd for C8Hi0FNO (M + H): 156.0819; Found: 156.0818

References: [1]Patent: WO2005/66126,2005,A1 .Location in patent: Page/Page column 81-82.
[2]Patent: WO2008/83056,2008,A2 .Location in patent: Page/Page column 32.
[3]Journal of Medicinal Chemistry,2017,vol. 60,p. 9585 - 9598.

2
[ 508177-67-1 ]
[ 7516-60-1 ]
[ 859164-85-5 ]

Yield	Reaction Conditions	Operation in experiment
28%	With dmap; triethylamine; In tetrahydrofuran; at -78 - 20℃; for 6h;	Preparation 99; 4- (4-Fluoro-3-methox-bvlcarbamovl)-benzenesulfonvl chloride; Dissolve 4-chlorosulfonyl-benzoyl chloride (3.18g, 13. 3mmol) in THF (25mL) and cool to-78C. Slowly add a pre-mixed solution of 4-fluoro-3-methoxybenzyl-amine (1. 91g, 12.3mmol), Et3N (1.64 mL, 11. 8mmol), and DMAP (150mg, 1.23mmol) in THF (25mL) to the above cooled solution over lh. Stir the resulting mixture at-78C for lh, then warm to RT and stir for 4h. Remove all solids by filtration and wash with THF (5mL). Concentrae the filtrate and re-dissolve the crude material in EtOAc (30mL) and wash with 1N HC1 (30mL). Separate the organic and aqueous layers and extract the aqueous phase with additional EtOAc (30mL). Combine the organic solutions dry, filter, and concentrate. Purify the crude material by flash chromatography, using a linear gradient of 100% hexanes to 40% EtOAc/hexanes) to give the title compound as a white solid (1.36g, 28%). MS (ES-) 356.1 (M-1)-. lH NMR (400MHz, CDC13) : 6 8. 11 (d, 2H, J = 8.3), 8.00 (d, 2H, J= 8.8), 7.05 (dd, 1H, J= 8.2, 11. 1), 6.96 (dd, 1H, J= 1. 9,8. 0), 6.86 (m, 1H), 6.44 (br s, 1H), 4.61 (d, 2H, J= 5.7), 3. 88 (s, 3H).

References: [1]Patent: WO2005/66126,2005,A1 .Location in patent: Page/Page column 82-83.

3
[ 508177-67-1 ]
[ 1143572-00-2 ]
[ 1037078-82-2 ]

Yield	Reaction Conditions	Operation in experiment
86%	In acetonitrile; for 0.5h;	To a 10 mL flame dried flask was added the product of Part A (0.1 g, 0.644 mmol) and this was dissolved in MeCN. N,N-bis(tert-butoxycarbonyl)-lH- pyrazole-1-carboxamidine (0.2 g, 0.64 mmol) was added to the above solution and this was stirred for 30 min after which it was concentrated in vacuo to obtain a oil. This oil was purified by silica gel flash chromatography (dichloromethane) to obtain 0.22 g (86%) of the title compound as a colorless solid. 1H νMR (600 MHz, DMSO- d6): δ 11.46 (s, IH), 8.65 (t, IH, J = 5.4 Hz), 7.22 (d of d, IH, J = 8.4, 2.4 Hz), 7.15 (d oft, IH, J = 8.4, 3 Hz), 6.85 (m, IH), 4.45 (d, 2H, J = 6 Hz), 3.82 (s, 3H), 1.47 (s, 9H), 1.38 (s, 9H). 13C νMR (150 MHz, DMSCM6): δ 162.8, 155.1, 151.8, 149.8, 146.7 (d, J = 10.6 Hz), 134.9, 119.5, 115.4 (d, J = 18 Hz), 113.7, 82.8, 78.1, 55.7, 43.1, 27.8, 27.5. HRMS: Calc'd for Ci9H28FN3O5 (M + H): 398.2085; Found: 398.2084.

References: [1]Patent: WO2008/83056,2008,A2 .Location in patent: Page/Page column 33.

5
[ 508177-67-1 ]
[ 1112182-58-7 ]
[ 1112173-96-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 576 - 580.

6
[ 869296-11-7 ]
trans-1,4-cyclohexanedimethanol [ No CAS ]
[ 508177-67-1 ]
N-(4-fluoro-3-methoxybenzyl)-5-(((trans-4-(hydroxymethyl)cyclohexyl)methoxy)methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11%		Example 9; /V-(4-Fluoro-3-methoxybenzyl)-5-(((fra/7s-4-(hydroxymethyOcyclohexylJmethoxyJmethyO^-oxo-S^-dihydrothieno^.S- d]pyrimidine-2-carboxamide; 2.5 N n-Butyl lithium in hexanes (10.0 mL) was added to dry trans-λ A- cyclohexanedimethanol (3.94 g) in anhydrous THF (100 mL) under nitrogen. After 10 minutes a solution of ethyl 5-(bromomethyl)-4-oxo-3,4-dihydrothieno[2,3-cf]pyrimidine- 2-carboxylate (prepared as described in Step 3 of the synthesis of ethyl 5-(hydroxymethyl)-4-oxo-3,4-dihydrothieno[2,3-d]jpyrimidine-2-carboxylate) (2.53 g, vacuum dried) in anhydrous THF (100 mL) was added. After stirring four hours at room temperature 3-methoxy-4-fluorobenzylamine (5.58 g) was added. After stirring overnight water (2 mL) was added to give a clear yellow solution. The mixture was concentrated and the residue was washed with hexane, then ether. The residue was acidified (TFA) and washed twice with water. The thick oily residue was stirred with dimethylsulfoxide (2 mL), acetonitrile (10 mL), and water (5 mL). On vigorous stirring the mixture crystallized to give a slurry. The mixture was further diluted with water (40 mL) and filtered to give a tan solid. Purification by reverse phase (C-18) <n="137"/>chromatography gave the title compound as a white solid (450 mg, 11%). LC-MS m/z 490 (M+H). 1H NMR (400 MHz, DMSO-cfe) δ ppm 12.29 (1 H, br. s.), 9.58 (1 H, t, J=6.2 Hz), 7.50 (1 H, s), 7.09 - 7.18 (2 H, m), 6.89 (1 H, br. s.), 4.76 (2 H, s), 4.42 (2 H, d, J=6.2 Hz), 3.82 (3 H, s), 3.36 (2 H1 d, J=6.6 Hz)1 3.21 (2 H, d, J=6.2 Hz), 1.68 - 5 1.85 (4 H1 m), 1.53 (1 H, br. s.), 1.30 (1 H, br. s.), 0.80 - 1.02 (4 H, m).

References: [1]Patent: WO2008/149191,2008,A1 .Location in patent: Page/Page column 135-136.

7
[ 508177-67-1 ]
[ 1112182-62-3 ]
[ 1112174-77-2 ]

References: [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 313 - 327.

8
[ 508177-67-1 ]
3-(1-[4-(tert-butylsulfamoyl)phenyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]prop-2-ynamide [ No CAS ]