Acetate → Hydrochloric Acid

HRID 667096Notes

Reaction equation

HRID 667096 reaction equation
[Br:20][c:21]1[cH:22][cH:23][c:24]([CH2:27][CH2:28][C:29]#[N:30])[cH:25][cH:26]1.[C:57](=[O:58])([O-:59])[O-:60].[CH3:32][C:33](=[O:34])[O-:35].[CH3:64][N:65]([CH3:66])[C:67](=[O:68])[CH3:69].[CH3:70][C:71]#[N:72].[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:36][c:37]1[c:38]([N:43]2[CH2:44][CH2:45][N:46]([CH2:49][c:50]3[cH:51][n:52][n:53]([CH3:56])[c:54]3[CH3:55])[CH2:47][CH2:48]2)[n:39][cH:40][cH:41][n:42]1.[ClH:63].[K+:31].[K+:61].[K+:62].[OH2:73]>>[ClH:36].[c:21]1(-[c:37]2[c:38]([N:43]3[CH2:44][CH2:45][N:46]([CH2:49][c:50]4[cH:51][n:52][n:53]([CH3:56])[c:54]4[CH3:55])[CH2:47][CH2:48]3)[n:39][cH:40][cH:41][n:42]2)[cH:22][cH:23][c:24]([CH2:27][CH2:28][C:29]#[N:30])[cH:25][cH:26]1

Participants

12

Reactant 10

HCID 175AcetateHCID 313Hydrochloric AcidHCID 813Potassium Cation3×HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 75806TricyclohexylphosphineHCID 27356113-(4-Bromophenyl)propionitrileHCID 594382163'-chloro-4-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl

Product 2

HCID 313Hydrochloric AcidHCID 59321849HCID 59321849, compound

Sources & evidence

ORD record
ord-898e9258fe004632843a2a06aed79d26
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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