Bicarbonate Ion → [2-(4-Isopropyl-4H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-ylmethyl]-(2,2,2-trifluoro-ethyl)-amine

HRID 1236179Notes

Reaction equation

HRID 1236179 reaction equation
[C:31]([O:32][BH-:33]([O:34][C:35](=[O:36])[CH3:37])[O:38][C:39](=[O:40])[CH3:41])(=[O:42])[CH3:43].[C:45](=[O:46])([OH:47])[O-:48].[CH:1]([CH3:2])([CH3:3])[n:4]1[c:5](-[c:9]2[s:10][c:11]3[c:17]([n:18]2)-[c:16]2[c:15]([cH:22][c:21]([CH:23]=[O:24])[cH:20][cH:19]2)[O:14][CH2:13][CH2:12]3)[n:6][n:7][cH:8]1.[Cl:50][CH2:51][Cl:52].[F:25][C:26]([CH2:27][NH2:28])([F:29])[F:30].[Na+:44].[Na+:49]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[c:5](-[c:9]2[s:10][c:11]3[c:17]([n:18]2)-[c:16]2[c:15]([cH:22][c:21]([CH2:23][NH:28][CH2:27][C:26]([F:25])([F:29])[F:30])[cH:20][cH:19]2)[O:14][CH2:13][CH2:12]3)[n:6][n:7][cH:8]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 9773Ethanamine, 2,2,2-trifluoro-HCID 2724942TriacetoxyborohydrideHCID 582037272-(4-Isopropyl-4H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-8-carbaldehyde

Product 1

HCID 58203778[2-(4-Isopropyl-4H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-ylmethyl]-(2,2,2-trifluoro-ethyl)-amine

Sources & evidence

ORD record
ord-12ec118c67024b1ba8d43a053316b0f3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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