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1-Hydroxybenzotriazole → N-[(4-carbamimidoylphenyl)methyl]-1-(4-fluorophenyl)-2,5-dimethyl-pyrrole-3-carboxamide

HRID 1500188
ノート
印刷プレビュー

反応式

HRID 1500188 の反応式
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13])=[CH:11][C:10]([C:14]([OH:16])=O)=[C:9]2[CH3:17])=[CH:4][CH:3]=1.N=C=N.Cl.[NH2:22][CH2:23][C:24]1[CH:32]=[CH:31][C:27]([C:28]([NH2:30])=[NH:29])=[CH:26][CH:25]=1.C1C=CC2N(O)N=NC=2C=1.C(N(C(C)C)CC)(C)C>C(Cl)Cl.CS(C)=O>[C:28]([C:27]1[CH:31]=[CH:32][C:24]([CH2:23][NH:22][C:14]([C:10]2[CH:11]=[C:12]([CH3:13])[N:8]([C:5]3[CH:4]=[CH:3][C:2]([F:1])=[CH:7][CH:6]=3)[C:9]=2[CH3:17])=[O:16])=[CH:25][CH:26]=1)(=[NH:29])[NH2:30]
参加物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 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 160435CarbodiimideHCID 50082781-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acidHCID 21904871HCID 21904871、化合物

生成物 1

HCID 53258557N-[(4-carbamimidoylphenyl)methyl]-1-(4-fluorophenyl)-2,5-dimethyl-pyrrole-3-carboxamide

試薬・触媒・溶媒 2

HCID 679Dimethyl Sulfoxide溶媒2 回HCID 6344Dichloromethane溶媒2 回

実験手順

808 mg (4 mmol) of 1-(4-fluorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid (Enamine, Kiev, Ukraine) was dissolved in 100 ml methylene chloride and 30 ml dimethyl sulfoxide, and added with stirring to 4 g of PS-carbodiimide (Biotage, Charlotte, N.C., USA), substituted at 1.33 mmol/g, wetted with 40 ml methylene chloride. 892 mg (4 mmol) of 4-(aminomethyl)benzamidine hydrochloride (Astatech, Bristol, Pa., USA), and 540 mg of HOBt were dissolved in 50 ml dimethyl sulfoxide, added to the stirred mixture, followed by 1.4 ml of diisopropylethylamine (Sigma-Aldrich). The mixture was stirred for seven days at room temperature, followed by filtration to remove the consumed resin. 50 ml of water was added to 150 ml of the filtrate, stirred vigorously for 10 minutes, then allowed to settle for 20 minutes to separate aqueous phase from the methylene chloride. The aqueous phase was carefully removed, neutralized by adding Tris base to 20 mM final concentration, then applied to a 20 ml bed volume CM-Sepharose (Sigma-Aldrich) cation-exchange column equilibriated with 20 mM Tris-HCl, pH 8. The column was washed with 40 ml of methanol and then eluted with 40 ml of 5% formic acid in methanol. The target compound was recovered as a yellowish oily solid following removal of the solvent by evaporation. The mass of the compound was verified by LC-MS/MS.

後処理

  1. additionadded to the stirred mixture
  2. filtrationfollowed by filtration
  3. customto remove the consumed resin
  4. addition50 ml of water was added to 150 ml of the filtrate
  5. stirringstirred vigorously for 10 minutes
  6. waitto settle for 20 minutes
  7. customto separate aqueous phase from the methylene chloride
  8. customThe aqueous phase was carefully removed
  9. additionby adding Tris base to 20 mM final
  10. concentrationconcentration
  11. washThe column was washed with 40 ml of methanol
  12. washeluted with 40 ml of 5% formic acid in methanol
  13. customThe target compound was recovered as a yellowish oily solid following removal of the solvent by evaporation

出典と根拠

ORDレコード
ord-4c897d4bc5e643c5b53cd739d6c2fc6f
出典データセット
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09206123B2

反応ノート

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