Acetic Acid → HCID 59263886, compound

HRID 289519Notes

Reaction equation

HRID 289519 reaction equation
[BrH:1].[C:16](=[O:17])([O-:18])[OH:19].[C:32]([BH3-:33])#[N:34].[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[CH3:59][C:60](=[O:61])[OH:62].[Cl:36][C:37](=[O:38])[O:39][CH2:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[NH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:15])[c:9]2[nH:10][c:11](=[O:14])[s:12][c:13]12.[Na+:20].[Na+:35].[O:21]=[CH:22][CH2:23][NH:24][C:25]([O:26][C:27]([CH3:28])([CH3:29])[CH3:30])=[O:31].[OH2:52]>>[N:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:15])[c:9]2[nH:10][c:11](=[O:14])[s:12][c:13]12)([CH2:22][CH2:23][NH:24][C:25]([O:26][C:27]([CH3:28])([CH3:29])[CH3:30])=[O:31])[C:37](=[O:38])[O:39][CH2:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 260Hydrogen BromideHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962WaterHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 10387Benzyl chloroformateHCID 498716Cyano-borohydrideHCID 4247255tert-butyl N-(2-oxoethyl)carbamateHCID 108567447-(2-Aminoethyl)benzo[d]thiazole-2,4-diol

Product 1

HCID 59263886HCID 59263886, compound

Sources & evidence

ORD record
ord-c7adf412acfa47aaaff95da8b08c527c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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