Acetic Acid → Ppo-IN-7

HRID 286848Notes

Reaction equation

HRID 286848 reaction equation
[C:16]1(=[O:26])[C:17]2=[C:18]([C:19](=[O:20])[O:21]1)[CH2:22][CH2:23][CH2:24][CH2:25]2.[CH3:27][C:28](=[O:29])[OH:30].[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:15]1)[N:7]([CH2:12][C:13]#[CH:14])[C:8](=[O:11])[CH2:9][O:10]2.[OH2:31]>>[N:1]1([c:2]2[cH:3][cH:4][c:5]3[c:6]([cH:15]2)[N:7]([CH2:12][C:13]#[CH:14])[C:8](=[O:11])[CH2:9][O:10]3)[C:16](=[O:21])[C:17]2=[C:18]([C:19]1=[O:20])[CH2:22][CH2:23][CH2:24][CH2:25]2

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 962WaterHCID 124753,4,5,6-Tetrahydrophthalic anhydrideHCID 136490056-amino-4-propargyl-2H-1,4-benzoxazin-3(4H)-one

Product 1

HCID 11169020Ppo-IN-7

Sources & evidence

ORD record
ord-5af736058f1c4dd18eb4e48bb4841409
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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