Hydrochloric Acid → Hydrochloric Acid

HRID 295066Notes

Reaction equation

HRID 295066 reaction equation
[C:68](=[O:69])([OH:70])[O-:71].[CH3:38][N:39]1[CH2:40][CH2:41][NH:42][CH2:43][CH2:44][CH2:45]1.[CH3:57][N:58]([CH3:59])[CH2:60][CH2:61][CH2:62][N:63]=[C:64]=[N:65][CH2:66][CH3:67].[Cl:73][CH2:74][Cl:75].[ClH:56].[F:1][C:2]([c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10](=[O:28])[N:11]([CH2:24][C:25](=[O:26])[OH:27])[CH2:12][CH:13]2[CH2:14][c:15]2[cH:16][nH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)([F:36])[F:37].[Na+:72].[OH2:76].[OH:46][n:47]1[c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[ClH:56].[F:1][C:2]([c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10](=[O:28])[N:11]([CH2:24][C:25](=[O:27])[N:42]3[CH2:41][CH2:40][N:39]([CH3:38])[CH2:45][CH2:44][CH2:43]3)[CH2:12][CH:13]2[CH2:14][c:15]2[cH:16][nH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[cH:29][c:30]([C:32]([F:33])([F:34])[F:35])[cH:31]1)([F:36])[F:37]

Participants

11

Reactant 9

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6344DichloromethaneHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 2283491-MethylhomopiperazineHCID 178525826HCID 178525826, compound

Product 2

HCID 313Hydrochloric AcidHCID 212186264-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

Sources & evidence

ORD record
ord-4df51fbbb74b4fd1bc791986df9ac769
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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