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llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
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Formaldehyde → Trifluoroacetic acid

HRID 914033
ノート
印刷プレビュー

反応式

HRID 914033 の反応式
[C:1]1([C:7]2([CH2:20][O:21][CH2:22][C:23]3[C:31]4[N:30]=[CH:29][N:28](COCC[Si](C)(C)C)[C:27]=4[CH:26]=[C:25]([C:40]([F:43])([F:42])[F:41])[CH:24]=3)[CH2:12][CH2:11][N:10]([C:13](OC(C)(C)C)=O)[CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[F:44][C:45]([F:50])([F:49])[C:46]([OH:48])=[O:47].O.C=O.C([BH3-])#N.[Na+]>C(O)(=O)C>[CH3:13][N:10]1[CH2:11][CH2:12][C:7]([CH2:20][O:21][CH2:22][C:23]2[C:31]3[N:30]=[CH:29][NH:28][C:27]=3[CH:26]=[C:25]([C:40]([F:42])([F:41])[F:43])[CH:24]=2)([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)[CH2:8][CH2:9]1.[C:46]([OH:48])([C:45]([F:50])([F:49])[F:44])=[O:47]
参加物実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 712FormaldehydeHCID 5003444Sodium cyanoborohydrideHCID 22392675Trifluoroacetic acid waterHCID 67405110HCID 67405110、化合物

生成物 2

HCID 6422Trifluoroacetic acidHCID 25160967HCID 25160967、化合物

試薬・触媒・溶媒 1

HCID 176
Acetic Acid
溶媒

実験手順

tert-Butyl 4-phenyl-4-(((6-(trifluoromethyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-benzo[d]imidazol-4-yl)methoxy)methyl)piperidine-1-carboxylate was treated with trifluoroacetic acid: water (9:1, 3 ml) at ambient temperature for 15 min at which time LC-MS analysis revealed completion of the reaction (HPLC method 10: tR=2.5 min, 520(MH)+). The volatiles were evaporated and dried under vacuo. The residue was treated with formaldehyde (0.1 mL, 3.6 mmol), acetic acid (cat.) and sodium cyanoborohydride (25 mg, 0.4 mmol) at ambient temperature for 2 h. The reaction was complete by LC-MS analysis (HPLC method 9: tR=2.7 min, 534(MH)+). The solvent was evaporated and the residue was treated with trifluoroacetic acid /dichloromethane (1:1, 4 ml) at ambient temperature for 3 h. LC-MS analysis (HPLC method 1: tR=2.0 min, 404(MH)+). The solvent was evaporated and the residue was purified by Prep HPLC (HPLC method 15). Fractions containing required product were combined and evaporated to give the title compound as a TFA salt. (6 mg, yield for 5 steps from (6-(trifluoromethyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-benzo[d]imidazol-4-yl)methanol, 13.2% yield). 1H-NMR (CD3OD, 500 MHz) δ 8.85 (s, 1H), 7.99 (s, 2H), 7.57 (s, 1H), 7.43-7.27 (m, 5H), 4.85 (s, 2H), 3.52 (s, 2H), 3.45 (m, 2H), 2.85 (m, 2H), 2.75 (s, 3H), 2.69-2.66 (m, 2H), 2.19 (m, 2H); 19F NMR (471 MHz, CD3OD) δ −62.9, −77.6; LC/MS (HPLC method 1): tR=2.1 min, 404(MH)+.

後処理

  1. customcompletion of the reaction (HPLC method 10: tR=2.5 min, 520(MH)+)
  2. customThe volatiles were evaporated
  3. customdried under vacuo
  4. customThe solvent was evaporated
  5. additionthe residue was treated with trifluoroacetic acid /dichloromethane (1:1, 4 ml) at ambient temperature for 3 h
  6. customThe solvent was evaporated
  7. customthe residue was purified by Prep HPLC (HPLC method 15)
  8. additionFractions containing required product
  9. customevaporated

出典と根拠

ORDレコード
ord-0c669884f8ab4a50816a466cbcf558b8
出典データセット
uspto-grants-2011_09
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08026257B2

反応ノート

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