Acetic Acid → Hydrochloric Acid

HRID 87875Notes

Reaction equation

HRID 87875 reaction equation
[C:34]([O:35][BH-:36]([O:37][C:38](=[O:39])[CH3:40])[O:41][C:42](=[O:43])[CH3:44])(=[O:45])[CH3:46].[C:48](=[O:49])([O-:50])[OH:51].[CH3:63][C:64](=[O:65])[OH:66].[CH:58]([Cl:59])([Cl:60])[Cl:61].[Cl-:54].[Cl:55][CH2:56][Cl:57].[NH2:1][CH:2]1[CH2:3][CH2:4][N:5]([CH2:8][CH2:9][n:10]2[c:11](=[O:20])[cH:12][cH:13][c:14]3[cH:15][cH:16][cH:17][n:18][c:19]23)[CH2:6][CH2:7]1.[Na+:47].[Na+:52].[Na+:53].[O:21]=[C:22]1[CH2:23][O:24][c:25]2[c:26]([cH:28][c:29]([CH:32]=[O:33])[cH:30][cH:31]2)[NH:27]1.[OH2:62]>>[ClH:54].[NH:1]([CH:2]1[CH2:3][CH2:4][N:5]([CH2:8][CH2:9][n:10]2[c:11](=[O:20])[cH:12][cH:13][c:14]3[cH:15][cH:16][cH:17][n:18][c:19]23)[CH2:6][CH2:7]1)[CH2:32][c:29]1[cH:28][c:26]2[c:25]([cH:31][cH:30]1)[O:24][CH2:23][C:22](=[O:21])[NH:27]2

Participants

12

Reactant 10

HCID 176Acetic AcidHCID 312ChlorideHCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 962WaterHCID 6212ChloroformHCID 6344DichloromethaneHCID 2724942TriacetoxyborohydrideHCID 107736383-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehydeHCID 578152591-(2-(4-aminopiperidin-1-yl)ethyl)-1,8-naphthyridin-2(1H)-one

Product 2

HCID 313Hydrochloric AcidHCID 681052526-[[[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one

Sources & evidence

ORD record
ord-131c290b12e040178c3f0d6797c7c686
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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