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[ CAS No. 1310350-99-2 ]

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Chemical Structure| 1310350-99-2
Chemical Structure| 1310350-99-2
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Product Details of [ 1310350-99-2 ]

CAS No. :1310350-99-2 MDL No. :MFCD03420212
Formula : C5H3ClF2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :196.54 g/mol Pubchem ID :57475856
Synonyms :

Safety of [ 1310350-99-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1310350-99-2 ]

  • Upstream synthesis route of [ 1310350-99-2 ]
  • Downstream synthetic route of [ 1310350-99-2 ]

[ 1310350-99-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1310351-06-4 ]
  • [ 1310350-99-2 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 1 h;
Stage #2: With hydrogenchloride In water
c)
4-Chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid
A solution of 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a 1:1-mixture of water and methanol (12 ml).
After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure.
The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M).
Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml).
The solid material was filtered, washed with pentane and dried.
After drying at reduced pressure the 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent of theory). MS (ISP): m/z=195.0 [M-H]-.
95%
Stage #1: With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 1 h;
Stage #2: With hydrogenchloride In water
A solution of 4-chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a l : l-mixture of water and methanol (12 ml). After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure. The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M). Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml). The solid material was filtered, washed with pentane and dried. After drying at reduced pressure the 4- chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent of theory). MS (ISP): m/z = 195.0 [M-H]\\
95% With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 1 h; c) 4-Chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acidA solution of 4-chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a l: l-mixture of water and methanol (12 ml). After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure. The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M). Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml). The solid material was filtered, washed with pentane and dried. After drying at reduced pressure the 4-chloro-l- difluoromethyl-lH-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent); (calculated) C5H3CIF2N2O2 [196.540]; (found) [M-H]~ = 195.
95%
Stage #1: With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 1 h;
Stage #2: With hydrogenchloride In water
c)
4-Chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid
A solution of 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a 1:1-mixture of water and methanol (12 ml).
After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure.
The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M).
Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml).
The solid material was filtered, washed with pentane and dried.
After drying at reduced pressure the 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent); (calculated) C5H3ClF2N2O2 [196.540]; (found) [M'H]-=195.
95%
Stage #1: With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 1 h;
Stage #2: With hydrogenchloride In water
c) 4-Chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acidA solution of 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a 1:1-mixture of water and methanol (12 ml). After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure. The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M). Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml). The solid material was filtered, washed with pentane and dried. After drying at reduced pressure the 4-chloro-1-difluoromethyl-1H-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent of theory). MS (ISP): m/z=195.0 [M-H]-.
95%
Stage #1: With water; lithium hydroxide In tetrahydrofuran at 20℃; for 1 h;
Stage #2: With hydrogenchloride In water
c) 4-Chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid A solution of 4-chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid methyl ester (540 mg, 2.6 mmol) in tetrahydrofuran (18 ml) was treated at room temperature with a solution of lithium hydroxide (135 mg, 5.6 mmol) in a l : l-mixture of water and methanol (12 ml). After 1 hour the reaction was complete, and the solvents were evaporated at reduced pressure. The residue was dissolved in water (10 ml) and acidified with hydrochloric acid (2M). Extraction with ethyl acetate, drying of the organic layer over sodium sulphate, and evaporation at reduced pressure yielded a white solid (555 mg) which was triturated with pentane (10 ml). The solid material was filtered, washed with pentane and dried. After drying at reduced pressure the 4- chloro-l-difluoromethyl-lH-pyrazole-3-carboxylic acid was obtained as a white solid (477 mg, 95percent of theory). MS (ISP): m/z = 195.0 [M-H]".

Reference: [1] Patent: US2011/144097, 2011, A1, . Location in patent: Page/Page column 52
[2] Patent: WO2011/69934, 2011, A1, . Location in patent: Page/Page column 102; 103
[3] Patent: WO2012/98064, 2012, A1, . Location in patent: Page/Page column 87
[4] Patent: US2012/184540, 2012, A1, . Location in patent: Page/Page column 46
[5] Patent: US2012/258962, 2012, A1, . Location in patent: Page/Page column 45
[6] Patent: WO2012/139993, 2012, A1, . Location in patent: Page/Page column 86
[7] Journal of Medicinal Chemistry, 2013, vol. 56, # 10, p. 3980 - 3995
[8] Patent: WO2011/138293, 2011, A1, . Location in patent: Page/Page column 178; 179
[9] Patent: US2011/312937, 2011, A1, . Location in patent: Page/Page column 85
[10] Patent: US2012/35195, 2012, A1, . Location in patent: Page/Page column 68
[11] Patent: WO2012/19966, 2012, A1, . Location in patent: Page/Page column 164
[12] Patent: US2012/238548, 2012, A1, . Location in patent: Page/Page column 49
[13] Patent: WO2012/126791, 2012, A1, . Location in patent: Page/Page column 96
[14] Patent: WO2012/156284, 2012, A1, . Location in patent: Page/Page column 117
[15] Patent: US2012/295900, 2012, A1, . Location in patent: Page/Page column 62
  • 2
  • [ 925179-02-8 ]
  • [ 1310350-99-2 ]
Reference: [1] Patent: US2011/144097, 2011, A1,
[2] Patent: WO2011/69934, 2011, A1,
[3] Patent: US2012/258962, 2012, A1,
[4] Patent: US2012/35195, 2012, A1,
[5] Patent: WO2012/19966, 2012, A1,
[6] Patent: WO2012/98064, 2012, A1,
[7] Patent: US2012/184540, 2012, A1,
[8] Patent: US2012/238548, 2012, A1,
[9] Patent: WO2012/126791, 2012, A1,
[10] Patent: US2012/258962, 2012, A1,
[11] Patent: WO2012/139993, 2012, A1,
[12] Patent: WO2012/156284, 2012, A1,
[13] Patent: US2012/295900, 2012, A1,
[14] Journal of Medicinal Chemistry, 2013, vol. 56, # 10, p. 3980 - 3995
[15] Patent: WO2011/138293, 2011, A1,
  • 3
  • [ 1310351-03-1 ]
  • [ 1310350-99-2 ]
Reference: [1] Patent: US2011/144097, 2011, A1,
[2] Patent: WO2011/69934, 2011, A1,
[3] Patent: US2012/184540, 2012, A1,
[4] Patent: US2011/312937, 2011, A1,
[5] Patent: US2012/35195, 2012, A1,
[6] Patent: WO2012/19966, 2012, A1,
[7] Patent: WO2012/98064, 2012, A1,
[8] Patent: US2012/238548, 2012, A1,
[9] Patent: WO2012/126791, 2012, A1,
[10] Patent: US2012/295900, 2012, A1,
[11] Patent: WO2012/156284, 2012, A1,
[12] Journal of Medicinal Chemistry, 2013, vol. 56, # 10, p. 3980 - 3995
[13] Patent: WO2011/138293, 2011, A1,
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