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[ CAS No. 1001345-80-7 ]

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Chemical Structure| 1001345-80-7
Chemical Structure| 1001345-80-7
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Product Details of [ 1001345-80-7 ]

CAS No. :1001345-80-7 MDL No. :MFCD26395470
Formula : C8H6FNO5 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :215.14 g/mol Pubchem ID :-
Synonyms :

Safety of [ 1001345-80-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1001345-80-7 ]

  • Upstream synthesis route of [ 1001345-80-7 ]
  • Downstream synthetic route of [ 1001345-80-7 ]

[ 1001345-80-7 ] Synthesis Path-Upstream   1~2

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  • [ 1001345-80-7 ]
  • [ 1001346-91-3 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogen; acetic acid In methanol at 20℃; 4-Amino-2-fluoro-5-methoxybenzoic acid: A solution of 2-fluoro-5-methoxy- 4-nitrobenzoic acid (10 g, 46 mmol), HOAc (50 mL) and MeOH (50 mL) was hydrogenated using a hydrogen balloon overnight. The solution was then filtered through celite and concentrated to a residue, which was triturated with ether and ethyl acetate. The solid was filtered and dried to give the product as light yellow powder (8.3 g, 98percent). 1H NMR (400 MHz, DMSO-J6) δ ppm 3.76 (s, 3 H) 5.88 (br s, 2 H) 6.36 (d, J= 16 Hz, 1 H) 7.13 (d, J= 8 Hz, 1 H) 12.32 (br s, 1 H). [M+H] calc'd for C8H8FNO3, 186; found 186.
46% With hydrogen In ethanol at 18 - 25℃; for 4 h; 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 12; 7.76 g, 36.1 mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770 mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent)1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, 1H), 7.14 (d, 1H), 12.25 (bs, 1H).
46% With hydrogen In ethanol at 18 - 25℃; for 4 h; 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 28; 7.76g, 36.1mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent) 1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, IH), 7.14 (d, IH), 12.25 (bs, IH).
46% With hydrogen In ethanol at 18 - 25℃; for 4 h; 2-fluoro-5-methoxy-4-nitrobenzoic acid (Intermediate 28; 7.76g, 36.1mmol) was stirred and dissolved in ethanol (200 mL) over 5percent Pd/C (770mg) and hydrogenated at ambient temperature for 4 hours. During this time product precipitated in the reaction. DMF (20 mL) was added to give a solution. The catalyst was filtered off and washed with EtOH and the solvent evaporated. The residue was triturated with diethyl ether to yield the title compound as a dark brown solid (3.06 g, 46percent) 1H NMR (400.132 MHz, DMSO-d6) δ 3.78 (s, 3H), 5.84 (bs, 2H), 6.37 (d, IH), 7.14 (d, IH), 12.25 (bs, IH).

Reference: [1] Patent: WO2009/42711, 2009, A1, . Location in patent: Page/Page column 266
[2] Patent: US2008/9482, 2008, A1, . Location in patent: Page/Page column 134
[3] Patent: WO2008/40951, 2008, A1, . Location in patent: Page/Page column 150
[4] Patent: WO2008/40951, 2008, A1, . Location in patent: Page/Page column 150
[5] Patent: WO2009/42711, 2009, A1, . Location in patent: Page/Page column 387-388
[6] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 12, p. 3662 - 3666
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  • [ 1001345-80-7 ]
  • [ 1137868-52-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 12, p. 3662 - 3666
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