Acetate → Hydrochloric Acid

HRID 1548484Notes

Reaction equation

HRID 1548484 reaction equation
[C:67](=[O:68])([OH:69])[O-:70].[CH3:37][c:38]1[cH:39][cH:40][c:41]([B:43]([OH:44])[OH:45])[s:42]1.[CH3:73][C:74]#[N:75].[CH:48]1([P:49]([CH:50]2[CH2:51][CH2:52][CH2:53][CH2:54][CH2:55]2)[CH:56]2[CH2:57][CH2:58][CH2:59][CH2:60][CH2:61]2)[CH2:62][CH2:63][CH2:64][CH2:65][CH2:66]1.[ClH:72].[Cs+:47].[F-:46].[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[c:8]([O:19][c:20]2[cH:21][cH:22][c:23]([O:26][CH2:27][CH2:28][N:29]3[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]3)[cH:24][cH:25]2)[c:9]2[cH:10][cH:11][c:12]([O:17][CH3:18])[cH:13][c:14]2[cH:15][cH:16]1)(=[O:35])=[O:36].[Na+:71].[O-:77][C:78]([CH3:79])=[O:80].[O-:81][C:82]([CH3:83])=[O:84].[Pd+2:76]>>[ClH:72].[c:7]1(-[c:41]2[cH:40][cH:39][c:38]([CH3:37])[s:42]2)[c:8]([O:19][c:20]2[cH:21][cH:22][c:23]([O:26][CH2:27][CH2:28][N:29]3[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]3)[cH:24][cH:25]2)[c:9]2[cH:10][cH:11][c:12]([O:17][CH3:18])[cH:13][c:14]2[cH:15][cH:16]1

Participants

13

Reactant 11

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 6342AcetonitrileHCID 28179Fluoride IonHCID 75806TricyclohexylphosphineHCID 104967Cesium cationHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 2734374(5-Methylthiophen-2-yl)boronic acidHCID 116133766-Methoxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-yl trifluoromethanesulfonate

Product 2

HCID 313Hydrochloric AcidHCID 583385551-(2-(4-(6-Methoxy-2-(5-methylthiophen-2-yl)naphthalen-1-yloxy)phenoxy)ethyl)piperidine

Sources & evidence

ORD record
ord-c4d4c32e86844b97a1e3e998c698322b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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