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Dimethylformamide → 1-Chloro-3-methyl-4-oxo-3,4-dihydro-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide

HRID 1803592
ノート
印刷プレビュー

反応式

HRID 1803592 の反応式
O=[C:2]1[C:11]2[C:6](=[CH:7][C:8]([C:12]([OH:14])=O)=[CH:9][CH:10]=2)C(=O)N[NH:3]1.P(Cl)(Cl)([Cl:18])=O.[F:21][C:22]([F:31])([F:30])[C:23]1[CH:24]=[C:25]([CH:27]=[CH:28][CH:29]=1)[NH2:26].CCN(CC)CC.[CH3:39][N:40]([CH:42]=[O:43])C>S(Cl)(Cl)=O.O>[F:21][C:22]([F:30])([F:31])[C:23]1[CH:24]=[C:25]([NH:26][C:12]([C:8]2[CH:9]=[C:10]3[C:11](=[CH:6][CH:7]=2)[C:2]([Cl:18])=[N:3][N:40]([CH3:39])[C:42]3=[O:43])=[O:14])[CH:27]=[CH:28][CH:29]=1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

8

反応物 5

HCID 6228DimethylformamideHCID 73753-(Trifluoromethyl)anilineHCID 8471TriethylamineHCID 24813Phosphorus oxychlorideHCID 3090561,4-Dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

生成物 1

HCID 597431211-Chloro-3-methyl-4-oxo-3,4-dihydro-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide

試薬・触媒・溶媒 2

HCID 962Water溶媒HCID 24386Thionyl Chloride溶媒

反応条件

温度
85 °C

実験手順

A mixture of 1,4-dioxo-1,2,3,4-tetrahydro-phthalazine-6-carboxylic acid (2.5 g, 9.14 mmol), in thionyl chloride (25 mL) was refluxed for 3 hours. Phosphorous oxychloride (25 mL) was added and the reaction refluxed for an additional 15 hours. The solution was concentrated under vacuum and treated 3 times with toluene in order to remove the excess thionyl chloride. The crude residue was dissolved in DMF (15 mL) and added dropwise to a 0° C. solution of 3-(trifluoromethyl)aniline (1.71 mL, 13.71 mmol), DMF (15 mL) and NEt3 (3.82 mL, 27.42 mmol). The reaction was then heated to 85° C. for 1 h. The reaction was cooled to room temperature, diluted with water and extracted with EtOAc. The combined organic layers were washed with water (×3), sat.aq. NH4Cl, brine and dried (Na2SO4). Column chromatography (Hex/EtOAc) afforded 1-chloro-3-methyl-4-oxo-3,4-dihydro-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide (17 mg) as a white solid, 1H NMR (400 MHz, d6-DMSO) δ: 3.73 (s, 3H), 7.51 (d, 1H), 7.64 (t, 1H), 8.10 (d, 1H), 8.17 (d, 1H), 8.27 (s, 1H), 8.54 (dd, 1H), 8.93 (d, 1H), 11.03 (s, 1H) ppm; m/z (M+1) 382.09; and 4-chloro-2-methyl-1-oxo-1,2-dihydro-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide (156 mg) as a white solid. 1H NMR (400 MHz, d6-DMSO) δ: 3.72 (s, 3H), 7.52 (d, 1H), 7.65 (t, 1H), 8.08 (d, 1H), 8.25 (s, 1H), 8.46 (s, 2H), 8.53 (m, 1H), 11.02 (s, 1H) ppm; m/z (M+1) 382.09.

後処理

  1. temperaturethe reaction refluxed for an additional 15 hours
  2. concentrationThe solution was concentrated under vacuum
  3. additiontreated 3 times with toluene in order
  4. customto remove the excess thionyl chloride
  5. dissolutionThe crude residue was dissolved in DMF (15 mL)
  6. temperatureThe reaction was cooled to room temperature
  7. extractionextracted with EtOAc
  8. washThe combined organic layers were washed with water (×3)
  9. dry with materialNH4Cl, brine and dried (Na2SO4)

出典と根拠

ORDレコード
ord-4ec1030b9d084241b65aadd54cb6a4a8
出典データセット
uspto-grants-2013_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08349836B2

反応ノート

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