Acetate → Hydrochloric Acid

HRID 2139250Notes

Reaction equation

HRID 2139250 reaction equation
[Br:20][c:21]1[cH:22][cH:23][c:24]([CH2:27][C:28](=[O:29])[NH:30][CH3:31])[cH:25][cH:26]1.[C:76](=[O:77])([O-:78])[O-:79].[CH3:32][C:33]1([CH3:34])[C:35]([CH3:36])([CH3:37])[O:38][B:39]([B:40]2[O:41][C:42]([CH3:43])([CH3:44])[C:45]([CH3:46])([CH3:47])[O:48]2)[O:49]1.[CH3:51][C:52](=[O:53])[O-:54].[CH3:83][N:84]([CH3:85])[C:86](=[O:87])[CH3:88].[CH3:89][C:90]#[N:91].[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:55][c:56]1[c:57]([N:62]2[CH2:63][CH2:64][N:65]([CH2:68][c:69]3[cH:70][n:71][n:72]([CH3:75])[c:73]3[CH3:74])[CH2:66][CH2:67]2)[n:58][cH:59][cH:60][n:61]1.[ClH:82].[K+:50].[K+:80].[K+:81].[OH2:92]>>[ClH:55].[c:21]1(-[c:56]2[c:57]([N:62]3[CH2:63][CH2:64][N:65]([CH2:68][c:69]4[cH:70][n:71][n:72]([CH3:75])[c:73]4[CH3:74])[CH2:66][CH2:67]3)[n:58][cH:59][cH:60][n:61]2)[cH:22][cH:23][c:24]([CH2:27][C:28](=[O:29])[NH:30][CH3:31])[cH:25][cH:26]1

Participants

13

Reactant 11

HCID 175AcetateHCID 313Hydrochloric AcidHCID 813Potassium Cation3×HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 75806TricyclohexylphosphineHCID 8425462-(4-bromophenyl)-N-methylacetamideHCID 2733548Bis(pinacolato)diboraneHCID 594382163'-chloro-4-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl

Product 2

HCID 313Hydrochloric AcidHCID 59321939HCID 59321939, compound

Sources & evidence

ORD record
ord-db7df689c1a948d38ed720e35676719f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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