Acetate → Hydrochloric Acid

HRID 2153684Notes

Reaction equation

HRID 2153684 reaction equation
[Br:20][c:21]1[cH:22][cH:23][c:24]([CH2:27][CH2:28][OH:29])[cH:25][cH:26]1.[C:56](=[O:57])([O-:58])[O-:59].[CH3:31][C:32](=[O:33])[O-:34].[CH3:63][N:64]([CH3:65])[C:66](=[O:67])[CH3:68].[CH3:69][C:70]#[N:71].[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[Cl:35][c:36]1[c:37]([N:42]2[CH2:43][CH2:44][N:45]([CH2:48][c:49]3[cH:50][n:51][n:52]([CH3:55])[c:53]3[CH3:54])[CH2:46][CH2:47]2)[n:38][cH:39][cH:40][n:41]1.[ClH:62].[K+:30].[K+:60].[K+:61].[OH2:72]>>[ClH:35].[c:21]1(-[c:36]2[c:37]([N:42]3[CH2:43][CH2:44][N:45]([CH2:48][c:49]4[cH:50][n:51][n:52]([CH3:55])[c:53]4[CH3:54])[CH2:46][CH2:47]3)[n:38][cH:39][cH:40][n:41]2)[cH:22][cH:23][c:24]([CH2:27][CH2:28][OH:29])[cH:25][cH:26]1

Participants

12

Reactant 10

HCID 175AcetateHCID 313Hydrochloric AcidHCID 813Potassium Cation3×HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 728512-(4-Bromophenyl)ethanolHCID 75806TricyclohexylphosphineHCID 594382163'-chloro-4-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl

Product 2

HCID 313Hydrochloric AcidHCID 59321768HCID 59321768, compound

Sources & evidence

ORD record
ord-f306df3f831746539983b4fa2a029b9d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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