Acetic Acid → 6-amino-4-propargyl-2H-1,4-benzoxazin-3(4H)-one

HRID 1565424Notes

Reaction equation

HRID 1565424 reaction equation
[CH3:18][C:19](=[O:20])[OH:21].[CH3:22][CH2:23][O:24][C:25]([CH3:26])=[O:27].[Fe:29].[N+:1]([O-:2])(=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:17]1)[N:9]([CH2:14][C:15]#[CH:16])[C:10](=[O:13])[CH2:11][O:12]2.[OH2:28]>>[NH2:1][c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:17]1)[N:9]([CH2:14][C:15]#[CH:16])[C:10](=[O:13])[CH2:11][O:12]2

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 962WaterHCID 8857Ethyl AcetateHCID 23925IronHCID 143051166-nitro-4-propargyl-2H-1,4-benzoxazin-3(4H)-one

Product 1

HCID 136490056-amino-4-propargyl-2H-1,4-benzoxazin-3(4H)-one

Sources & evidence

ORD record
ord-2009d3b8c71a4cc7a38c57175b89e1cf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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