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Hydrochloric Acid → 1-(3,3-difluoro-2,2-dimethyl-1H-inden-1-yl)-5-(difluoromethyl)imidazole

HRID 686753
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HRID 686753 반응식
[CH3:22][O:23][C:24](=[O:25])[c:26]1[n:27]([CH:31]2[C:32]([CH3:42])([CH3:43])[CH2:33][C:34](=[O:41])[c:35]3[cH:36][cH:37][cH:38][cH:39][c:40]32)[cH:28][n:29][cH:30]1.[CH3:45][O:46][NH2:47].[CH3:54][OH:55].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[ClH:44].[F:1][C:2]1([F:21])[C:3]([CH3:19])([CH3:20])[CH:4]([n:11]2[cH:12][n:13][cH:14][c:15]2[CH:16]([F:17])[F:18])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21.[cH:48]1[cH:49][cH:50][n:51][cH:52][cH:53]1>>[CH3:22][O:23][C:24](=[O:25])[c:26]1[n:27]([CH:31]2[C:32]([CH3:42])([CH3:43])[CH2:33][C:34](=[N:47][O:46][CH3:45])[c:35]3[cH:36][cH:37][cH:38][cH:39][c:40]32)[cH:28][n:29][cH:30]1.[F:1][C:2]1([F:21])[C:3]([CH3:19])([CH3:20])[CH:4]([n:11]2[cH:12][n:13][cH:14][c:15]2[CH:16]([F:17])[F:18])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 7

HCID 313Hydrochloric AcidHCID 887MethanolHCID 1049PyridineHCID 4113O-MethylhydroxylamineHCID 8857Ethyl AcetateHCID 249960101-(2,2-Dimethyl-4-oxotetralin-1-yl)-5-imidazolecarboxylic acid methyl esterHCID 591993791-(3,3-difluoro-2,2-dimethyl-1H-inden-1-yl)-5-(difluoromethyl)imidazole

생성물 2

HCID 591993791-(3,3-difluoro-2,2-dimethyl-1H-inden-1-yl)-5-(difluoromethyl)imidazoleHCID 72540939Methyl 3-(4-methoxyimino-2,2-dimethyl-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylate

출처 및 근거

ORD 기록
ord-fe8b593524e640e8ba0df3a244b7342e
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI
10.1039/C8SC04228D

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