Sodium ion → 4-(4-Benzyl-piperazin-1-YL)-benzoic acid methyl ester

HRID 1571270Notes

Reaction equation

HRID 1571270 reaction equation
[CH2:124]([O:125][CH2:126][CH3:127])[CH3:128].[CH2:129]([O:130][C:131](=[O:132])[CH3:133])[CH3:134].[CH2:48]([c:49]1[cH:50][cH:51][cH:52][cH:53][cH:54]1)[N:55]1[CH2:56][CH2:57][NH:58][CH2:59][CH2:60]1.[CH3:29][C:30]([CH3:31])([O-:32])[CH3:33].[CH3:37][O:38][C:39]([c:40]1[cH:41][cH:42][c:43]([Br:46])[cH:44][cH:45]1)=[O:47].[CH3:61][c:62]1[cH:63][cH:64][cH:65][cH:66][cH:67]1.[CH:106](=[CH:107][C:108]([CH:109]=[CH:110][c:111]1[cH:112][cH:113][cH:114][cH:115][cH:116]1)=[O:117])[c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1.[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2-[c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[N:21]([CH3:22])[CH3:23])[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]1.[CH:70](=[CH:71][C:72]([CH:73]=[CH:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1)=[O:81])[c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1.[CH:88](=[CH:89][C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)=[O:99])[c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1.[N:35]#[N:36].[Na+:34].[Pd:68].[Pd:69]>>[CH3:37][O:38][C:39]([c:40]1[cH:41][cH:42][c:43]([N:58]2[CH2:57][CH2:56][N:55]([CH2:48][c:49]3[cH:50][cH:51][cH:52][cH:53][cH:54]3)[CH2:60][CH2:59]2)[cH:44][cH:45]1)=[O:47]

Participants

12

Reactant 11

HCID 923Sodium ionHCID 947NitrogenHCID 1140TolueneHCID 3283Diethyl EtherHCID 8857Ethyl AcetateHCID 12081Methyl 4-bromobenzoateHCID 23938Palladium2×HCID 759941-BenzylpiperazineHCID 95417Dibenzylidene acetone3×HCID 27342172-(Dicyclohexylphosphino)-2'-(dimethylamino)biphenylHCID 45749132-Methylpropan-2-olate

Product 1

HCID 534068034-(4-Benzyl-piperazin-1-YL)-benzoic acid methyl ester

Sources & evidence

ORD record
ord-122add91a26147d29d12f0fb39505c0e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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