Ibuprofen, (+-)- → HCID 53889800, compound

HRID 291048Notes

Reaction equation

[CH3:6][CH:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][cH:13][c:14]([CH2:17][CH:18]([CH3:19])[CH3:20])[cH:15][cH:16]1.[NH2:21][c:22]1[c:23]([Br:48])[cH:24][c:25]([C:26](=[O:27])[O:28][CH2:29][CH2:30][N:31]([CH2:32][CH2:33][OH:34])[CH3:35])[cH:36][c:37]1[CH2:38][N:39]([CH2:40][CH3:41])[CH:42]1[CH2:43][CH2:44][CH2:45][CH2:46][CH2:47]1.[n-:1]1[cH:2][cH:3][n:4][cH:5]1>>[CH3:6][CH:7]([C:8]([O:9][CH2:33][CH2:32][N:31]([CH2:30][CH2:29][O:28][C:26]([c:25]1[cH:24][c:23]([Br:48])[c:22]([NH2:21])[c:37]([CH2:38][N:39]([CH2:40][CH3:41])[CH:42]2[CH2:43][CH2:44][CH2:45][CH2:46][CH2:47]2)[cH:36]1)=[O:27])[CH3:35])=[O:10])[c:11]1[cH:12][cH:13][c:14]([CH2:17][CH:18]([CH3:19])[CH3:20])[cH:15][cH:16]1

Participants

Reactant 3

HCID 3672Ibuprofen, (+-)-

HCID 3386966Imidazolate

HCID 20515973HCID 20515973, compound

Product 1

HCID 53889800HCID 53889800, compound

Sources & evidence

ORD record: ord-e89a13b58f2e414fbb0baf647bd25394
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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