Acetate → Dimethyl 5-(4-benzylpiperazin-1-yl)isophthalate

HRID 1575342Notes

Reaction equation

HRID 1575342 reaction equation
[Br:1][c:2]1[cH:3][c:4]([C:12](=[O:13])[O:14][CH3:15])[cH:5][c:6]([C:7](=[O:8])[O:9][CH3:10])[cH:11]1.[C:29](=[O:30])([O-:31])[O-:32].[CH2:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[N:23]1[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]1.[CH3:81][c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1.[Cs+:33].[Cs+:34].[O-:89][C:90]([CH3:91])=[O:92].[O-:93][C:94]([CH3:95])=[O:96].[Pd+2:88].[cH:35]1[cH:36][cH:37][c:38]([P:39]([c:40]2[cH:41][cH:42][c:43]3[c:44]([cH:45][cH:46][cH:47][cH:48]3)[c:49]2-[c:50]2[c:51]3[c:52]([cH:53][cH:54][cH:55][cH:56]3)[cH:57][cH:58][c:59]2[P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[cH:79][cH:80]1>>[c:2]1([N:26]2[CH2:25][CH2:24][N:23]([CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[CH2:28][CH2:27]2)[cH:3][c:4]([C:12](=[O:13])[O:14][CH3:15])[cH:5][c:6]([C:7](=[O:8])[O:9][CH3:10])[cH:11]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 1140TolueneHCID 19660Carbonate IonHCID 759941-BenzylpiperazineHCID 1039541,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl esterHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-

Product 1

HCID 21086025Dimethyl 5-(4-benzylpiperazin-1-yl)isophthalate

Sources & evidence

ORD record
ord-54697f4b13a44963a83481ade80d3d93
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…