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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
ノート
印刷プレビュー

反応式

HRID 1865439 の反応式
[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
参加物実験手順後処理出典と根拠反応ノート

参加物

12

反応物 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

生成物 1

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

試薬・触媒・溶媒 4

HCID 176Acetic Acid溶媒HCID 962Water溶媒HCID 6228Dimethylformamide溶媒HCID 8857Ethyl Acetate溶媒

実験手順

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).

後処理

  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

出典と根拠

ORDレコード
ord-6b6c00745da948d694cfffe8919fa57e
出典データセット
uspto-grants-2009_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07625938B2

反応ノート

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