1,2-Dichloroethane → HCID 178446451, compound

HRID 176238Notes

Reaction equation

HRID 176238 reaction equation
[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6](-[c:9]2[cH:10][cH:11][c:12]([C:15](=[O:16])[OH:17])[n:13][cH:14]2)[cH:7][cH:8]1.[C:71](=[O:72])([O-:73])[O-:74].[CH2:44]([Cl:45])[CH2:46][Cl:47].[CH:18]12[N:19]([C:25](=[O:26])[CH:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[NH:32][C:33](=[O:34])[c:35]3[nH:36][c:37]4[cH:38][cH:39][cH:40][cH:41][c:42]4[cH:43]3)[CH2:20][CH:21]([NH:22][CH2:23]1)[CH2:24]2.[CH:58]([N:59]([CH2:60][CH3:61])[CH:62]([CH3:63])[CH3:64])([CH3:65])[CH3:66].[Cl:67][CH2:68][Cl:69].[Na+:75].[Na+:76].[OH2:70].[OH:48][n:49]1[c:50]2[c:51]([cH:52][cH:53][cH:54][cH:55]2)[n:56][n:57]1>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6](-[c:9]2[cH:10][cH:11][c:12]([C:15](=[O:17])[N:22]3[CH:21]4[CH2:20][N:19]([C:25](=[O:26])[CH:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[NH:32][C:33](=[O:34])[c:35]5[nH:36][c:37]6[cH:38][cH:39][cH:40][cH:41][c:42]6[cH:43]5)[CH:18]([CH2:23]3)[CH2:24]4)[n:13][cH:14]2)[cH:7][cH:8]1

Participants

10

Reactant 9

HCID 111,2-DichloroethaneHCID 923Sodium ion2×HCID 962WaterHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 509985415-(4-Cyanophenyl)picolinic acidHCID 77221430N-[1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

Product 1

HCID 178446451HCID 178446451, compound

Sources & evidence

ORD record
ord-6e3d48ef9637414a8524f3674180caa5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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