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Ammonium Chloride → 5-Cyano-furan-2-carboxylic acid [2-cyclohex-1-enyl-4-(4-methyl-piperazin-1-yl)-phenyl]-amide

HRID 1428000
ノート
印刷プレビュー

反応式

HRID 1428000 の反応式
[C:1]1([C:7]2[CH:8]=[C:9]([N:16]3[CH2:21][CH2:20][N:19]([CH3:22])[CH2:18][CH2:17]3)[CH:10]=[CH:11][C:12]=2[N+:13]([O-])=O)[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=1.[NH4+].[Cl-].[C:25]([C:27]1[O:31][C:30]([C:32](O)=[O:33])=[CH:29][CH:28]=1)#[N:26].C(Cl)(=O)C(Cl)=O.CCN(C(C)C)C(C)C>CCO.O.ClCCl.[Fe].CN(C=O)C.CCOC(C)=O>[C:1]1([C:7]2[CH:8]=[C:9]([N:16]3[CH2:21][CH2:20][N:19]([CH3:22])[CH2:18][CH2:17]3)[CH:10]=[CH:11][C:12]=2[NH:13][C:32]([C:30]2[O:31][C:27]([C:25]#[N:26])=[CH:28][CH:29]=2)=[O:33])[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]=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

11

反応物 5

HCID 25517Ammonium ChlorideHCID 65578Oxalyl chlorideHCID 81531DiisopropylethylamineHCID 108555165-cyanofuran-2-carboxylic AcidHCID 591285801-(3-Cyclohex-1-enyl-4-nitro-phenyl)-4-methyl-piperazine

生成物 1

HCID 116108175-Cyano-furan-2-carboxylic acid [2-cyclohex-1-enyl-4-(4-methyl-piperazin-1-yl)-phenyl]-amide
収率 72.5%

試薬・触媒・溶媒 5

HCID 23925Iron触媒2 回HCID 6228Dimethylformamide溶媒HCID 6344Dichloromethane溶媒HCID 8857Ethyl Acetate溶媒HCID 19096565Water ethanol溶媒

反応条件

温度
0 °C

実験手順

To 122 mg (0.299 mmol based on 74% purity) of 1-(3-cyclohex-1-enyl-4-nitro-phenyl)-4-methyl-piperazine (as prepared in the previous step) in 5.0 mL of EtOH-water (2:1) was added 83.8 mg (1.50 mmol) of iron powder and 160 mg (2.99 mmol) of NH4Cl and the mixture refluxed under Ar for 12 h. An additional 83.8 mg (1.50 mmol) of iron powder was added, and the mixture was refluxed for 1 h. The mixture was poured into EtOAc (12 mL), filtered (Celite), washed with EtOAc (2×4 mL), concentrated in vacuo and dissolved in anh THF (4.0 mL). The resulting aniline solution was placed under Ar and used immediately in the following reaction. 61.6 mg (0.449 mmol) of 5-cyanofuran-2-carboxylic acid (as prepared in Example 1) in 2.5 mL of anh dichloromethane under a CaSO4 drying tube was treated with 60.0 μL (0.688 mmol) of oxalyl chloride followed by 10 μL of anh DMF. The solution was stirred for 25 min and quickly concentrated in vacuo at 20-25° C. The residue was placed under high vacuum for 2-3 min and then immediately placed under Ar, cooled to 0° C. in an ice bath and treated with the aniline solution produced above followed by 104 μL (0.598 mmol) of DIEA. After stirring 30 min at RT, the mixture was concentrated in vacuo, dissolved in EtOAc (20 mL), washed with 1M K2CO3 (2×10 mL) and brine (10 mL), dried (Na2SO4) and concentrated in vacuo. The resulting residue was chromatographed on a 10-g silica SPE column with 1-4% MeOH-dichloromethane to give a yellow resin which was then crystallized from Et2O-hexane to afford 84.7 mg (72%) of the title compound as a crystalline yellow solid. 1H-NMR (CDCl3; 400 MHz): δ 8.57 (br s, 1H), 8.26 (d, 1H, J=9.0 Hz), 7.20, 7.23 (AB q, 2H, J=3.7 Hz), 6.86 (dd, 1H, J=9.0, 2.9 Hz), 6.74 (d, 1H, J=2.9 Hz), 5.84-5.85 (m, 1H), 3.20-3.22 (m, 4H), 2.57-2.59 (m, 4H), 2.36 (s, 3H), 2.23-2.30 (m, 4H) and 1.79-1.84 (m, 4H). Mass spectrum (ESI, m/z): Calcd. for C23H26N4O2, 391.2 (M+H). found 391.2.

後処理

  1. temperaturethe mixture refluxed under Ar for 12 h
  2. temperaturethe mixture was refluxed for 1 h
  3. filtrationfiltered (Celite)
  4. washwashed with EtOAc (2×4 mL)
  5. concentrationconcentrated in vacuo
  6. dissolutiondissolved in anh THF (4.0 mL)
  7. customused immediately in the following reaction
  8. concentrationquickly concentrated in vacuo at 20-25° C
  9. waitThe residue was placed under high vacuum for 2-3 min
  10. additiontreated with the aniline solution
  11. customproduced
  12. stirringAfter stirring 30 min at RT
  13. concentrationthe mixture was concentrated in vacuo
  14. dissolutiondissolved in EtOAc (20 mL)
  15. washwashed with 1M K2CO3 (2×10 mL) and brine (10 mL)
  16. dry with materialdried (Na2SO4)
  17. concentrationconcentrated in vacuo
  18. customThe resulting residue was chromatographed on a 10-g silica SPE column with 1-4% MeOH-dichloromethane
  19. customto give a yellow resin which
  20. customwas then crystallized from Et2O-hexane

出典と根拠

ORDレコード
ord-baa83981cb724e8980d65af6726fa659
出典データセット
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08933091B2

反応ノート

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