ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
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
  1. ホーム
  2. /反応

Formic Acid → HCID 25160968、化合物

HRID 914030
ノート
印刷プレビュー

反応式

HRID 914030 の反応式
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:43]=[CH:42][C:12]3[N:13]([CH2:38][CH:39]4[CH2:41][CH2:40]4)[C:14]([CH2:16][O:17][CH2:18][C:19]4([C:32]5[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=5)[CH2:24][CH2:23][N:22]([C:25](OC(C)(C)C)=O)[CH2:21][CH2:20]4)=[N:15][C:11]=3[CH:10]=2)=[CH:5][CH:4]=1)#[N:2].C=O.C(O)=O>C(OCC)(=O)C>[CH:39]1([CH2:38][N:13]2[C:12]3[CH:42]=[CH:43][C:9]([C:6]4[CH:7]=[CH:8][C:3]([C:1]#[N:2])=[CH:4][CH:5]=4)=[CH:10][C:11]=3[N:15]=[C:14]2[CH2:16][O:17][CH2:18][C:19]2([C:32]3[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=3)[CH2:24][CH2:23][N:22]([CH3:25])[CH2:21][CH2:20]2)[CH2:41][CH2:40]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

5

反応物 3

HCID 284Formic AcidHCID 712FormaldehydeHCID 67403049HCID 67403049、化合物

生成物 1

HCID 25160968HCID 25160968、化合物収率 50%

試薬・触媒・溶媒 1

HCID 8857Ethyl Acetate溶媒

反応条件

温度
70 °C

実験手順

tert-Butyl 4-(((5-(4-cyanophenyl)-1-(cyclopropylmethyl)-1H-benzo[d]imidazol-2-yl)methoxy)methyl)-4-phenylpiperidine-1-carboxylate (23 mg, 0.04 mmol) was combined with aqueous formaldehyde (37%, 0.5 mL, 168 equiv) and formic acid (0.5 mL, 329 equiv) and heated at 70° C. for 64 h. At the end, after adjusting the pH of the reaction mixture to 6.0 extractive work up with ethyl acetate followed by evaporation of the organic layer in vacuo gave the crude product. The crude product was purified by preparative HPLC (HPLC method 12). Fractions containing the required product were combined and evaporated in vacuo. The residue obtained was purified by silica gel chromatography using a linear gradient of 1.2%-20% methanol in dichloromethane to obtain 12 mg (50% yield) as a TFA salt. 1H-NMR (500 MHz, CD3OD) δ 7.92 (s, 1H), 7.86 (d, JAB=8.5 Hz, 2 H), 7.81 (d, JAB=8.5 Hz, 2 H), 7.67-7.65 (m, 1 H), 7.63 (d, J=8.2 Hz, 1 H), 7.39-7.32 (m, 4 H), 7.24 (m, 1 H), 4.75 (s, 2 H), 3.84 (d, J=6.7 Hz, 2 H), 3.60 (s, 2 H), 3.08 (m, 2 H), 2.67 (m, 2 H), 2.55 (s, 3 H), 2.42 (m, 2 H), 2.12 (m, 2 H), 1.05 (m, 1 H), 0.51-0.48 (m, 2 H), 0.35-0.32 (m, 2 H). 13C NMR (126 MHz, CD3OD) δ 151.8, 146.5, 142.2, 136.1, 134.4, 132.8, 128.8, 128.0, 127.2, 126.8, 123.0, 118.9, 117.6, 111.6, 110.4, 65.5, 51.5, 43.7, 40.4, 30.6, 11.0, 3.6. Mass Spec.: 491(MH)+.

後処理

  1. customfollowed by evaporation of the organic layer in vacuo
  2. customgave the crude product
  3. customThe crude product was purified by preparative HPLC (HPLC method 12)
  4. additionFractions containing the required product
  5. customevaporated in vacuo
  6. customThe residue obtained
  7. customwas purified by silica gel chromatography

出典と根拠

ORDレコード
ord-1d0b60dfec1f475ab7483000e50309fb
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

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート