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Chemistry
Organometallic Reagents
Organoboron
(2-Chloro-5-(ethoxycarbonyl)phenyl)boronic acid
Chemistry
Organometallic Reagents
Organic Building Blocks
Organoboron
Aryls Chlorides Esters Benzene Compounds

[ CAS No. 913835-93-5 ]

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Chemical Structure| 913835-93-5
Chemical Structure| 913835-93-5
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Quality Control of [ 913835-93-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 913835-93-5 ]

Product Details of [ 913835-93-5 ]

CAS No. :913835-93-5 MDL No. :MFCD08689529
Formula : C9H10BClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MWOJXHPAEOGJPL-UHFFFAOYSA-N
M.W :228.44 g/mol Pubchem ID :44119358
Synonyms :

Safety of [ 913835-93-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 913835-93-5 ]

* 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 [ 913835-93-5 ]

[ 913835-93-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 913835-93-5 ]
  • [ 89607-15-8 ]
  • ethyl 3-(4-amino-1-methyl-1H-pyrazol-3-yl)-4-chlorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In 1,4-dioxane; water at 90℃; for 16h; Inert atmosphere; 4.4-1 Example 4-1 : Synthesis of ethyl 3-(4-amino-1 -methyl-1 H-pyrazol-3-yl)-4- chlorobenzoate The mixture of 2-chloro-5-(ethoxycarbonyl)phenyl]boronic acid (1.20 g; 5.20 mmol), 3-bromo-1 -methyl-1 H-pyrazol-4-amine (915 mg; 5.20 mmol), CS2CO3(3.4 g; 10.40 mmol) and Pd(dppf)Cl2 (380 mg; 0.52 mmol) in dioxane (20 ml) and water (2 ml) was stirred under N2 atmosphere at 90°C for 16h. The mixture was filtered and concentrated to get crude product as a black oil. The crude was purified by C18 (ACN/H20 = 20% - 95%) to get the product. (355 mg; 23 %; light brown oil).1H NMR (400 MHz, DMSO) δ 7.97 (d, J = 2.2 Hz, 1 H), 7.92 C 7.87 (m, 1 H),7.67 (d, J = 8.4 Hz, 1 H), 7.17 (s, 1 H), 4.32 (d, J = 7.1 Hz, 2H), 3.76 (s, 3H), 1.32 (t, J = 7.1 Hz, 3H).
23% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In 1,4-dioxane; water at 90℃; for 16h; Inert atmosphere; 4.4-1 Example 4-1 : Synthesis of ethyl 3-(4-amino-1 -methyl-1 H-pyrazol-3-yl)-4- chlorobenzoate The mixture of 2-chloro-5-(ethoxycarbonyl)phenyl]boronic acid (1.20 g; 5.20 mmol), 3-bromo-1 -methyl-1 H-pyrazol-4-amine (915 mg; 5.20 mmol), CS2CO3(3.4 g; 10.40 mmol) and Pd(dppf)Cl2 (380 mg; 0.52 mmol) in dioxane (20 ml) and water (2 ml) was stirred under N2 atmosphere at 90°C for 16h. The mixture was filtered and concentrated to get crude product as a black oil. The crude was purified by C18 (ACN/H20 = 20% - 95%) to get the product. (355 mg; 23 %; light brown oil).1H NMR (400 MHz, DMSO) δ 7.97 (d, J = 2.2 Hz, 1 H), 7.92 C 7.87 (m, 1 H),7.67 (d, J = 8.4 Hz, 1 H), 7.17 (s, 1 H), 4.32 (d, J = 7.1 Hz, 2H), 3.76 (s, 3H), 1.32 (t, J = 7.1 Hz, 3H).
Reference： [1]Current Patent Assignee: MERCK KGAA; CANCER RESEARCH UK - WO2021/224291, 2021, A1 Location in patent: Page/Page column 155
[2]Current Patent Assignee: MERCK KGAA; CANCER RESEARCH UK - WO2021/224291, 2021, A1 Location in patent: Page/Page column 155
  • 2
  • [ 77332-79-7 ]
  • [ 913835-93-5 ]
  • ethyl 4-chloro-3-(3-chloropyridin-4-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 60℃; for 6h; Inert atmosphere; 3-1 Example 3-1 : Synthesis of ethyl 4-chloro-3-(3-chloropyridin-4-yl)benzoate To a solution of [2-chloro-5-(ethoxycarbonyl)phenyl]boronicacid (500 mg; 2.19 mmol) in dioxane (5 ml) and water (0.5 ml) was added 3-chloro-4-iodopyridine (576 mg; 2.41 mmol), Pd(dppf)CI2 (0.22 mmol) and K2CO3 (605 mg; 4.38 mmol) and N2 was bubbled through the reaction. Then, the reaction mixture was stirred under N2 atmosphere at 60 °C for 6 hrs. The mixture was poured into water (10 ml), and then extracted with EA (8 ml*3). The combined organic phase was collected and evaporated under vacuum. The residue was purified by C18 column chromatography (ACN/H2O = 5% - 95%) and the purified product could be obtained. (570 mg; 1.83 mmol; 84 %; white solid). 1H NMR (400 MHz, CDCI3) δ 8.07 (dd, J = 8.4, 2.1 Hz, 1H), 7.93 (d, J = 2.0 Hz, 1 H), 7.59 (d, J = 8.4 Hz, 1 H), 7.24 (d, J = 4.9 Hz, 1 H), 4.39 (q, J = 7.1 Hz, 2H), 1.40 (t, J = 7.1 Hz, 3H).
84% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 60℃; for 6h; Inert atmosphere; 3-1 Example 3-1 : Synthesis of ethyl 4-chloro-3-(3-chloropyridin-4-yl)benzoate To a solution of [2-chloro-5-(ethoxycarbonyl)phenyl]boronicacid (500 mg; 2.19 mmol) in dioxane (5 ml) and water (0.5 ml) was added 3-chloro-4-iodopyridine (576 mg; 2.41 mmol), Pd(dppf)CI2 (0.22 mmol) and K2CO3 (605 mg; 4.38 mmol) and N2 was bubbled through the reaction. Then, the reaction mixture was stirred under N2 atmosphere at 60 °C for 6 hrs. The mixture was poured into water (10 ml), and then extracted with EA (8 ml*3). The combined organic phase was collected and evaporated under vacuum. The residue was purified by C18 column chromatography (ACN/H2O = 5% - 95%) and the purified product could be obtained. (570 mg; 1.83 mmol; 84 %; white solid). 1H NMR (400 MHz, CDCI3) δ 8.07 (dd, J = 8.4, 2.1 Hz, 1H), 7.93 (d, J = 2.0 Hz, 1 H), 7.59 (d, J = 8.4 Hz, 1 H), 7.24 (d, J = 4.9 Hz, 1 H), 4.39 (q, J = 7.1 Hz, 2H), 1.40 (t, J = 7.1 Hz, 3H).
Reference： [1]Current Patent Assignee: MERCK KGAA; CANCER RESEARCH UK - WO2022/18072, 2022, A1 Location in patent: Page/Page column 152
[2]Current Patent Assignee: MERCK KGAA; CANCER RESEARCH UK - WO2022/18072, 2022, A1 Location in patent: Page/Page column 152

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Reason: Different form