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Water → 2-Butenedioic acid

HRID 95457
Notes
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Reaction equation

HRID 95457 reaction equation
[C:24]([CH:25]=[CH:26][C:27](=[O:28])[O-:29])(=[O:30])[O-:31].[CH3:17][N:18]1[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]1.[Cl:1][CH2:2][CH:3]1[O:4][CH2:5][CH2:6][c:7]2[c:8]([O:15][CH3:16])[cH:9][cH:10][c:11]([O:13][CH3:14])[c:12]21.[OH2:32]>>[C:24]([CH:25]=[CH:26][C:27](=[O:28])[OH:29])(=[O:30])[OH:31].[CH2:2]([CH:3]1[O:4][CH2:5][CH2:6][c:7]2[c:8]([O:15][CH3:16])[cH:9][cH:10][c:11]([O:13][CH3:14])[c:12]21)[N:21]1[CH2:20][CH2:19][N:18]([CH3:17])[CH2:23][CH2:22]1
ParticipantsSources & evidenceReaction notes

Participants

6

Reactant 4

HCID 962WaterHCID 531671-MethylpiperazineHCID 164547ButenedioateHCID 128284391-Chloromethyl-5,8-dimethoxyisochroman

Product 2

HCID 7232-Butenedioic acidHCID 128284861-[(5,8-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine

Sources & evidence

ORD record
ord-320c4d5c6f684f9083bbe0c21dbf19bd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes