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Toluene → HCID 178509087、化合物

HRID 57761
ノート
印刷プレビュー

反応式

HRID 57761 の反応式
C1(C)C=CC=CC=1.[F:8][C:9]([F:14])([F:13])[C:10]([OH:12])=[O:11].O=[C:16]([CH2:36][CH2:37][CH2:38][CH2:39][C:40](=O)[CH2:41][NH:42]/[C:43](/[NH:52]C(OC(C)(C)C)=O)=[N:44]\C(OC(C)(C)C)=O)[CH2:17][NH:18]/[C:19](/[NH:28]C(OC(C)(C)C)=O)=[N:20]\C(OC(C)(C)C)=O>O>[F:8][C:9]([F:14])([F:13])[C:10]([O-:12])=[O:11].[CH2:39]([C:40]1[NH+:44]=[C:43]([NH2:52])[NH:42][CH:41]=1)[CH2:38][CH2:37][CH2:36][C:16]1[NH+:20]=[C:19]([NH2:28])[NH:18][CH:17]=1.[F:8][C:9]([F:14])([F:13])[C:10]([O-:12])=[O:11]
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 1140TolueneHCID 6422Trifluoroacetic acid2 回HCID 178454273(E,E)-1,1'-(2,7-Dioxooctane-1,8-diyl)bis(2',3-dibocguanidine)

生成物 1

HCID 178509087HCID 178509087、化合物収率 100.1%

試薬・触媒・溶媒 1

HCID 962Water溶媒

反応条件

温度
75 °C

実験手順

Toluene (40 mL) and trifluoroacetic acid (650 μL, 8.36 mmol, 10.0 equiv) were added via syringe to a flask charged with ketoguanidine 75 (549 mg, 0.836 mmol, 1 equiv) and the resulting mixture was heated to 75° C. After 16 h, the reaction mixture was allowed to cool to 23° C. and was concentrated under reduced pressure. Water (20 mL) and trifluoroacetic acid (650 μL, 8.36 mmol, 10.0 equiv) were added via syringe to the residue and the resulting mixture was heated to 100° C. After 45 h, the reaction mixture was allowed to cool to 23° C. and was concentrated under reduced pressure to give 2-aminoimidazole 76 (375 mg, 100%) as a brown solid. 1H NMR (500 MHz, CD3OD, 21° C.): δ 6.49 (s, 2H), 2.53 (app-t, J=6.5 Hz, 4H), 1.65 (app-t, J=7.1 Hz, 4H). 13C NMR (125.8 MHz, CD3OD, 21° C.): δ 162.6, 148.8, 128.8, 109.8, 101.4, 28.7, 25.2. FTIR (neat) cm−1: 3179 (br-s), 2361 (w), 1702 (s), 1442 (m), 1205 (s), 1134 (s), 845 (m), 723 (m). HRMS (ESI) (m/z): calc'd for C10H17N6, [M+H]+: 221.1509, found: 221.1512.

後処理

  1. temperatureto cool to 23° C.
  2. concentrationwas concentrated under reduced pressure
  3. temperaturethe resulting mixture was heated to 100° C
  4. waitAfter 45 h
  5. temperatureto cool to 23° C.
  6. concentrationwas concentrated under reduced pressure

出典と根拠

ORDレコード
ord-2c0f602285974419b8294d5dc12bc57d
出典データセット
uspto-grants-2016_09
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09434736B2

反応ノート

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