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Hydrochloric Acid → 4-{[5-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-1H-pyrazol-1-yl]methyl}-benzoic acid

HRID 1865439
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HRID 1865439 반응식
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:13]=[C:12]([C:14](O)=O)[N:11]([CH2:17][C:18]3[CH:23]=[CH:22][C:21]([C:24]([O:26]C)=[O:25])=[CH:20][CH:19]=3)[N:10]=2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.C(N(CC)C(C)C)(C)C.[NH2:70][C:71]1[CH:76]=[CH:75][CH:74]=[CH:73][C:72]=1[SH:77].SC[C@H]([C@@H](CS)O)O.O.[OH-].[Li+].Cl>CN(C)C=O.C(OCC)(=O)C.O.C(O)(=O)C>[S:77]1[C:72]2[CH:73]=[CH:74][CH:75]=[CH:76][C:71]=2[N:70]=[C:14]1[C:12]1[N:11]([CH2:17][C:18]2[CH:19]=[CH:20][C:21]([C:24]([OH:26])=[O:25])=[CH:22][CH:23]=2)[N:10]=[C:9]([C:4]2[CH:3]=[C:2]([Cl:1])[CH:7]=[C:6]([Cl:8])[CH:5]=2)[CH:13]=1
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참가 물질

12

반응물 7

HCID 313Hydrochloric AcidHCID 87132-AminothiophenolHCID 81531DiisopropylethylamineHCID 168937Lithium hydroxide, monohydrateHCID 446094D-1,4-DithiothreitolHCID 2724699PyBOPHCID 579755303-(3,5-dichlorophenyl)-1-[4-(methoxycarbonyl)benzyl]-1H-pyrazole-5-carboxylic acid

생성물 1

HCID 685645194-{[5-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-1H-pyrazol-1-yl]methyl}-benzoic acid

시약·촉매·용매 4

HCID 176Acetic Acid용매HCID 962Water용매HCID 6228Dimethylformamide용매HCID 8857Ethyl Acetate용매

실험 절차

To a mixture of 3-(3,5-dichlorophenyl)-1-[4-(methoxycarbonyl)benzyl]-1H-pyrazole-5-carboxylic acid (20 mg, 0.049 mmol), and PyBOP (36 mg, 0.069 mmol) in 1 mL of N,N-dimethylformamide was added N,N-diisopropylethylamine (15 μL, 0.088 mmol). After stirring at ambient temperature for 10 min, 2-aminothiophenol (7 μL, 0.059 mmol) was added, and stirring continued for 1 h. The resultant mixture was added drop-wise to 10 mL of glacial acetic acid containing dithiothreitol (15 mg, 0.097 mmol), and the mixture heated at 110° C. for 1 h. The acetic acid was removed in vacuo, the residue suspended in ethyl acetate and the organic layer washed successively with two portions of aqueous saturated sodium bicarbonate solution and one portion of brine. The organic layer was dried over magnesium sulfate, concentrated in vacuo, and the residue suspended in 2 mL of dioxane and 1 mL of water. Lithium hydroxide monohydrate (42 mg, 1.02 mmol) was added and the mixture heated at 50° C. for 2 h. The mixture was diluted with ethyl acetate and water and acidified with 1N hydrochloric acid solution. The organic layer was washed with one portion of brine, dried over magnesium sulfate, and concentrated in vacuo to provide the title compound which was used without purification. HPLC/MS: m/z=479.91 (M+1).

후처리

  1. stirringstirring
  2. waitcontinued for 1 h
  3. temperaturethe mixture heated at 110° C. for 1 h
  4. customThe acetic acid was removed in vacuo
  5. washthe organic layer washed successively with two portions of aqueous saturated sodium bicarbonate solution and one portion of brine
  6. dry with materialThe organic layer was dried over magnesium sulfate
  7. concentrationconcentrated in vacuo
  8. temperaturethe mixture heated at 50° C. for 2 h
  9. washThe organic layer was washed with one portion of brine
  10. dry with materialdried over magnesium sulfate
  11. concentrationconcentrated in vacuo

출처 및 근거

ORD 기록
ord-6b6c00745da948d694cfffe8919fa57e
출처 데이터셋
uspto-grants-2009_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07625938B2

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