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Acetone → 4-(4-Chloro-2-fluoro-5-hydroxy-phenylamino)-6,7,8-trimethoxy-quinoline-3-carbonitrile

HRID 2154842
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HRID 2154842 반응식
[C:20](=[O:21])([O-:22])[O:23][CH3:24].[CH2:35]([O:36][CH:37]([OH:38])[CH3:39])[CH3:40].[CH3:49][OH:50].[CH3:51][C:52](=[O:53])[CH3:54].[Cl:1][c:2]1[c:3]([C:18]#[N:19])[cH:4][n:5][c:6]2[c:7]([O:16][CH3:17])[c:8]([O:14][CH3:15])[c:9]([O:12][CH3:13])[cH:10][c:11]12.[Cl:25][c:26]1[cH:27][c:28]([F:34])[c:29]([NH2:30])[cH:31][c:32]1[OH:33].[NH4+:47].[Na+:41].[Na+:42].[O-:43][C:44](=[O:45])[O-:46].[OH-:48].[OH2:55]>>[c:2]1([NH:30][c:29]2[c:28]([F:34])[cH:27][c:26]([Cl:25])[c:32]([OH:33])[cH:31]2)[c:3]([C:18]#[N:19])[cH:4][n:5][c:6]2[c:7]([O:16][CH3:17])[c:8]([O:14][CH3:15])[c:9]([O:12][CH3:13])[cH:10][c:11]12
참가 물질출처 및 근거반응 노트

참가 물질

12

반응물 11

HCID 180AcetoneHCID 223AmmoniumHCID 887MethanolHCID 923Sodium Ion2회HCID 961HydroxideHCID 962WaterHCID 19660Carbonate IonHCID 1586545-Amino-2-chloro-4-fluorophenol
HCID 4585885
Methylcarbonate
HCID 101298981-Ethoxyethanol
HCID 224666114-Chloro-6,7,8-trimethoxy-3-quinolinecarbonitrile

생성물 1

HCID 224666244-(4-Chloro-2-fluoro-5-hydroxy-phenylamino)-6,7,8-trimethoxy-quinoline-3-carbonitrile

출처 및 근거

ORD 기록
ord-52fee986d71d4a01b37bbd8237e787dc
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI
10.1039/C8SC04228D

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