Hydrochloric Acid → Hydrochloric Acid

HRID 157758Notes

Reaction equation

HRID 157758 reaction equation
[C:45]([O:46][BH-:47]([O:48][C:49](=[O:50])[CH3:51])[O:52][C:53](=[O:54])[CH3:55])(=[O:56])[CH3:57].[CH3:25][CH2:26][N:27]([CH2:28][CH3:29])[CH2:30][CH3:31].[CH3:64][OH:65].[ClH:1].[ClH:2].[F:32][c:33]1[c:34]([CH:43]=[O:44])[cH:35][cH:36][c:37]2[c:42]1[O:41][CH2:40][CH2:39][O:38]2.[NH2:3][CH:4]1[CH2:5][CH2:6][N:7]([CH2:10][CH:11]2[CH2:12][n:13]3[c:14](=[O:24])[cH:15][cH:16][c:17]4[n:18][cH:19][c:20](=[O:23])[n:21]2[c:22]34)[CH2:8][CH2:9]1.[Na+:58].[Na+:63].[O-:59][C:60]([OH:61])=[O:62]>>[ClH:1].[NH:3]([CH:4]1[CH2:5][CH2:6][N:7]([CH2:10][CH:11]2[CH2:12][n:13]3[c:14](=[O:24])[cH:15][cH:16][c:17]4[n:18][cH:19][c:20](=[O:23])[n:21]2[c:22]34)[CH2:8][CH2:9]1)[CH2:43][c:34]1[c:33]([F:32])[c:42]2[c:37]([cH:36][cH:35]1)[O:38][CH2:39][CH2:40][O:41]2

Participants

10

Reactant 8

HCID 313Hydrochloric Acid2×HCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 8471TriethylamineHCID 2724942TriacetoxyborohydrideHCID 580017682-((4-aminopiperidin-1-yl)methyl)-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dioneHCID 866421125-Fluoro-2,3-dihydro-1,4-benzodioxin-6-carbaldehyde

Product 2

HCID 313Hydrochloric AcidHCID 775290053-[[4-[(5-Fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

Sources & evidence

ORD record
ord-589e271146054158b5e3d4cc3b9c00ee
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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