Hydrochloric Acid → Hydrochloric Acid

HRID 311434

Reaction equation

HRID 311434 reaction equation
[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([CH3:14])[cH:13]1.[CH3:93][OH:94].[CH:75]([N:76]([CH2:77][CH3:78])[CH:79]([CH3:80])[CH3:81])([CH3:82])[CH3:83].[ClH:49].[ClH:50].[ClH:87].[Li+:85].[NH2:51][CH:52]([CH:53]([CH2:54][NH:55][CH2:56][c:57]1[cH:58][c:59]([CH2:63][CH3:64])[cH:60][cH:61][cH:62]1)[OH:65])[CH2:66][c:67]1[cH:68][c:69]([F:74])[cH:70][c:71]([F:73])[cH:72]1.[O:88]=[CH:89][N:90]([CH3:91])[CH3:92].[OH-:84].[OH2:86].[OH2:95].[OH:39][n:40]1[c:41]2[n:42][cH:43][cH:44][cH:45][c:46]2[n:47][n:48]1.[P-:15]([F:16])([F:17])([F:18])([F:19])([F:20])[F:21].[n:22]1([O:23][C:24]([N:25]([CH3:26])[CH3:27])=[N+:28]([CH3:29])[CH3:30])[c:31]2[n:32][cH:33][cH:34][cH:35][c:36]2[n:37][n:38]1>>[C:3](=[O:4])([c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([CH3:14])[cH:13]1)[NH:51][CH:52]([CH:53]([CH2:54][NH:55][CH2:56][c:57]1[cH:58][c:59]([CH2:63][CH3:64])[cH:60][cH:61][cH:62]1)[OH:65])[CH2:66][c:67]1[cH:68][c:69]([F:74])[cH:70][c:71]([F:73])[cH:72]1.[ClH:49]

Participants

14

Reactant 12

HCID 313Hydrochloric Acid3×HCID 887MethanolHCID 961HydroxideHCID 962Water2×HCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 28486Lithium ionHCID 81531DiisopropylethylamineHCID 181649HOAtHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 72108363-(Methoxycarbonyl)-5-methylbenzoic acidHCID 218657313-Amino-4-(3,5-difluoro-phenyl)-1-(3-ethyl-benzylamino)-butan-2-ol

Product 2

HCID 313Hydrochloric AcidHCID 1784362813-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid

Sources & evidence

ORD record
ord-164b73c9c39649e88fcd675dce4b19dc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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