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Sodium Ion → 4-chloro-6-(2-trifluoromethoxy-benzylamino)-2H-phthalazin-1-one

HRID 1229550
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HRID 1229550 반응식
[Br:1][c:2]1[cH:3][c:4]2[c:5]([Cl:13])[n:6][nH:7][c:8](=[O:12])[c:9]2[cH:10][cH:11]1.[CH3:27][C:28]([CH3:29])([O-:30])[CH3:31].[CH3:33][CH2:34][O:35][C:36]([CH3:37])=[O:38].[F:14][C:15]([O:16][c:17]1[c:18]([CH2:19][NH2:20])[cH:21][cH:22][cH:23][cH:24]1)([F:25])[F:26].[Na+:32].[O:41]=[C:42]([CH:43]=[CH:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1)[CH:51]=[CH:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[O:59]=[C:60]([CH:61]=[CH:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1)[CH:69]=[CH:70][c:71]1[cH:72][cH:73][cH:74][cH:75][cH:76]1.[O:77]=[C:78]([CH:79]=[CH:80][c:81]1[cH:82][cH:83][cH:84][cH:85][cH:86]1)[CH:87]=[CH:88][c:89]1[cH:90][cH:91][cH:92][cH:93][cH:94]1.[Pd:39].[Pd:40]>>[c:2]1([NH:20][CH2:19][c:18]2[c:17]([O:16][C:15]([F:14])([F:25])[F:26])[cH:24][cH:23][cH:22][cH:21]2)[cH:3][c:4]2[c:5]([Cl:13])[n:6][nH:7][c:8](=[O:12])[c:9]2[cH:10][cH:11]1
참가 물질출처 및 근거반응 노트

참가 물질

8

반응물 7

HCID 923Sodium IonHCID 8857Ethyl AcetateHCID 23938Palladium2회HCID 95417Dibenzylidene acetone3회HCID 2777251(2-(Trifluoromethoxy)phenyl)methanamineHCID 45749132-Methylpropan-2-olateHCID 533084876-Bromo-4-chlorophthalazin-1(2H)-one

생성물 1

HCID 584473164-chloro-6-(2-trifluoromethoxy-benzylamino)-2H-phthalazin-1-one

출처 및 근거

ORD 기록
ord-15d5cb6510494fd895ab29037fd0621f
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI
10.1039/C8SC04228D

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