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Quality Control of [ 1290634-35-3 ] Purity: 95% SDS Specification

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Product Details of [ 1290634-35-3 ]

CAS No. :	1290634-35-3
Formula :	C₁₀H₈BrNO
M.W :	238.08
SMILES Code :	O=C1N(C)C=CC2=C1C=C(Br)C=C2
English Name :	7-Bromo-2-methylisoquinolin-1(2H)-one
MDL No. :	MFCD22380537
InChI Key :	ZZSFZIKRCCTBSV-UHFFFAOYSA-N
Pubchem ID :	20800104

Safety of [ 1290634-35-3 ]

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Application In Synthesis of [ 1290634-35-3 ]

* 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 [ 1290634-35-3 ]

[ 1290634-35-3 ] Synthesis Path-Downstream 1~14

1
[ 673-32-5 ]
[ 1290634-35-3 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
65%	With silver hexafluoroantimonate; [Ru(p-cymene)Cl₂]2; acetic acid In 1,4-dioxane at 100℃; for 18h; Inert atmosphere;

References: [1]Zhao, Peng; Niu, Rui; Wang, Fen; Han, Keli; Li, Xingwei [Organic Letters, 2012, vol. 14, # 16, p. 4166 - 4169].

2
[ 1290634-35-3 ]
[ 501-65-5 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
69%	With silver hexafluoroantimonate; [Ru(p-cymene)Cl₂]2; acetic acid In 1,4-dioxane at 100℃; for 18h; Inert atmosphere;

References: [1]Zhao, Peng; Niu, Rui; Wang, Fen; Han, Keli; Li, Xingwei [Organic Letters, 2012, vol. 14, # 16, p. 4166 - 4169].

3
[ 1290634-35-3 ]
[ CAS Unavailable ]
[ 1802435-41-1 ]

Yield	Reaction Conditions	Operation in experiment
71%	With palladium(II) trimethylacetate In 1,2-dimethoxyethane at 120℃; for 24h; regiospecific reaction;

References: [1]Lee, Soyoung; Mah, Shinmee; Hong, Sungwoo [Organic Letters, 2015, vol. 17, # 15, p. 3864 - 3867].

4
[ 1290634-35-3 ]
[ 73183-34-3 ]
[ 2096997-20-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; for 1h; Inert atmosphere;	11.2 Step^2^ 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)- one Step^2^ 2-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)- one To a solution of the product from the previous step in dioxane (4 mL) was added bis(pinacolato)diboron (562 mg, 2.2 mmol, 1.1 equiv), Pd (dppf)Cl2 (172 mg, 0.2 mmol, 0.1 equiv) and KOAc (592 mg, 6.0 mmol, 3.0 equiv) at rt. The resulting mixture was degassed and flushed with N2 for three times and stirred for 1 h at 80 C. After completion, the reaction was cooled to rt and concentrated under reduced pressure. The residue was purified by silica gel chromatography, eluting with EtOAc in PE (0~30%) to afford the title compound (480 mg, 85% yield) as a light brown solid. MS (ESI+) calcd for (C16H20BNO3H+) [M+H]+ 286.2, found 286.1.
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; for 2h; Inert atmosphere;	7.2 Step 2: Preparation of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)- one (Intermediate H) A mixture of 7-bromo-2-methyl-isoquinolin-1-one (300 mg, 1.26 mmol), 4,4,5,5-tetramethyl-2- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (351.98 mg, 1.39 mmol), KOAc (371.00 mg, 3.78 mmol) and [1,1-bis(di-tert-butylphosphino)ferrocene]dichloropalladium(II) (82.12 mg, 126.01 mmol) in dioxane (4 mL) was degassed and purged with N2 for 3 times, and then the mixture was stirred at 80 °C for 2 h under N2 atmosphere. Water (20 mL) was added and the reaction mixture was extracted with EtOAc (50 mL x 2). The combined organic layers were washed with brine (20 mL), dried over Na2SO4, filtered and concentrated under reduced pressure to give Intermediate H (300 mg, crude) as a yellow solid, which was used for the next step without further purification. LCMS (ESI) m/z [M+H]+ = 286.2.
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; Inert atmosphere;	74.2 Step 2: Preparation of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1(2H)- one (Intermediate B) A mixture of Intermediate H (23 g, 96.61 mmol), 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)-1 ,3,2-dioxaborolane (26.99 g, 106.27 mmol), AcOK (28.44 g, 289.82 mmol) and Pd(dppf)Cl2 (3 g, 4.10 mmol)in dioxane (300 mL) was degassed and purged with N2 for 3 times, and then the mixture was stirred at 80 °C for 2 hr under N2 atmosphere. Water (20 mL) was added and the reaction mixture was extracted with EA (50 mL_ x 2). The combined organic layers were washed with brine (20 mL) , dried over Na2SO4, filtered and concentrated under reduced pressure to give Intermediate B (30 g, crude) as a brown solid, which was used into the next step without further purification. LCMS (ESI) m/z [M+H]+ =286.3.

References: [1]Current Patent Assignee: FIMBRION THERAPEUTICS - WO2017/156508, 2017, A1 Location in patent: Paragraph 00283; 00284.
[2]Current Patent Assignee: FOGHORN THERAPEUTICS - WO2020/160180, 2020, A1 Location in patent: Page/Page column 103-104.
[3]Current Patent Assignee: FOGHORN THERAPEUTICS - WO2021/155316, 2021, A1 Location in patent: Page/Page column 181-182.

5
[ 223671-15-6 ]
[ 74-88-4 ]
[ 1290634-35-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	for 22h; Inert atmosphere; Glovebox; Alkaline conditions; Reflux;
88%	With caesium carbonate In N,N-dimethyl acetamide at 50℃; for 3h;	11.1 7-Bromo-2-methylisoquinolin-1(2H)-one 7-Bromo-2-methylisoquinolin-1(2H)-one To a solution of 7-bromoisoquinolin- 1(2H)-one (500 mg, 2.23 mmol, 1.0 equiv) and Cs2CO3 (1.1 g, 3.35 mmol, 1.5 equiv) in DMA (10 m L) was added CH3I (475 mg, 3.35 mmol, 1.5 equiv) at rt. The mixture was stirred at 50 C for 3 hours. Upon completion, the reaction was cooled to rt and diluted with water (50 mL). The mixture was extracted with EtOAc (3 x 10 mL). The combined organic layers were washed with water (2 x 10 mL) and saturated brine (10 mL), and dried over anhydrous Na2SO4. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography, eluting with EtOAc in PE (0~30%) to afford the title compound (470 mg, 88% yield) as a light yellow solid. 1H NMR (300 MHz, CDCl3) δ: 8.57 (d, J = 2.1 Hz, 1H), 7.70 (dd, J = 8.4 Hz, 2.1 Hz, 1H), 7.38 (d, J = 8.4 Hz, 1H), 7.08 (d, J = 7.2 Hz, 1H), 6.44 (d, J = 7.5 Hz, 1H), 3.60 (s, 3H). ESI-MS [M+H]+ calcd for (C10H8BrNOH+) 238.1, found 237.8, 239.8.
98.39 %	With caesium carbonate In N,N-dimethyl acetamide at 25 - 60℃;	74.1 Step 1: Preparation of 7-bromo-2-methylisoquinolin-1(2H)-one (Intermediate H) To a solution of 7-bromo-2H-isoquinolin-1-one (22 g, 98.19 mmol) and CS2CO3 (47.99 g, 147.29 mmol) in DMA (400 mL) was added Mel (20.91 g, 147.29 mmol, 9.17 mL) at 25°C. The mixture was stirred at 60°C for 4 hr. The reaction mixture was pour into ice water (500 mL). The crude product was triturated with H2O (500 mL) at 0 °C for 10 min, then filtered and dried in vacuum to give Intermediate H (23 g, 96.61 mmol, 98.39% yield) as a white solid. LCMS (ESI) m/z [M+H]+ = 240.0. 1H NMR (400 MHz, chloroform-d) δ = 8.55 (d, J=2.0 Hz, 1 H), 7.68 (d, J=2.0 Hz, 1 H), 7.38-7.36 (m, 1 H), 7.09-7.07 (m, 1 H), 6.44 (d, J=7.2 Hz, 1 H), 3.60 (s, 3H) ppm.

94 %

With caesium carbonate In N,N-dimethyl acetamide at 50℃;

48 Manufacturing Example 48: 7-Bromo-2-methylisoquinolin-1(2H)-one (Intermediate I-48) To a solution of 7-bromoisoquinolin-1-ol (600 mg, 2.68 mmol) in DMA (8 mL) was added Cs2CO3(2.62 g, 8.03 mmol) and MeI (760 mg, 5.36 mmol). The mixture was stirred at 50 °C for 3 h. After stirring was complete, the reaction mixture was quenched by the addition of aqueous ammonium chloride solution (20 mL) at 25 °C, diluted with water (30 mL) and extracted with EA (3 x 50 mL). The combined organic layers were washed with brine (3 x 20 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to obtain a residue. The residuewas purified bycolumn chromatography (SiO2 , petroleum ether/ethyl acetate = 2/1 to 1/1) to giveintermediate I-48(600 mg, 94% yield) as a white solid.

References: [1]Krishnamurti, Vinayak; Munoz, Socrates B.; Ispizua-Rodriguez, Xanath; Vickerman, Jeffrey; Mathew, Thomas; Surya Prakash [Chemical Communications, 2018, vol. 54, # 75, p. 10574 - 10577].
[2]Current Patent Assignee: FIMBRION THERAPEUTICS - WO2017/156508, 2017, A1 Location in patent: Paragraph 00281; 00282.
[3]Current Patent Assignee: FOGHORN THERAPEUTICS - WO2021/155316, 2021, A1 Location in patent: Page/Page column 181-182.
[4]Current Patent Assignee: KANAPH THERAPEUTICS - WO2024/147703, 2024, A1 Location in patent: Paragraph 637-641.

6
[ 215453-51-3 ]
[ 1290634-35-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogenchloride / water / 0.67 h / 180 °C / Microwave irradiation 2: 22 h / Inert atmosphere; Glovebox; Alkaline conditions; Reflux

7
[ 1290634-35-3 ]
[ 81290-20-2 ]
[ 1897690-91-3 ]

Yield	Reaction Conditions	Operation in experiment
55%	With potassium fluoride; copper diacetate; bis-[(trifluoroacetoxy)iodo]benzene In acetonitrile at 20℃; for 1h; Inert atmosphere; Sealed tube;

8
[ 1290634-35-3 ]
[ 1888837-85-1 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; potassium hydroxide In 1,4-dioxane; water at 20℃; for 85h; Inert atmosphere;	60.1 Step 1: Preparation of 7-hydroxy-2-methylisoquinolin-1-one (i60-2) To a mixture of 7-bromo-2-methylisoquinolin-1-one (500 mg, 2.100 mmol, 1.00 equiv), Pd2(dba)3 (96.2 mg, 0.105 mmol, 0.05 equiv), tert-BuBrettPhos (101.8 mg, 0.210 mmol, 0.10 equiv), and KOH (353.5 mg, 6.300 mmol, 3.00 equiv) was added dioxane (15 mL) and water (5 mL) at room temperature under nitrogen atmosphere. The resulting mixture was stirred overnight at 85 °C. The mixture was acidified pH 4 with 1 M HCl (aq.) and extracted with EtOAc (3 x 30 mL). T he combined organic layers were washed with brine (50 mL) and dried over anhydrous Na2SO4. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluted with PE/EtOAc (1:1 to 3:1) to afford 7-hydroxy-2-methylisoquinolin-1-one (312 mg, 85%) as a grey solid. LCMS (ESI) m/z: [M+H]+ = 176.

References: [1]Current Patent Assignee: FOGHORN THERAPEUTICS - WO2020/160198, 2020, A1 Location in patent: Page/Page column 319.

9
[ 1290634-35-3 ]
[ 2467424-86-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; potassium hydroxide / water; 1,4-dioxane / 85 h / 20 °C / Inert atmosphere 2: pyridine; dmap / dichloromethane / 1 h / 20 °C