Acetic Acid → HCID 22347037, compound

HRID 314714Notes

Reaction equation

HRID 314714 reaction equation
[C:1]([O:2][BH-:3]([O:4][C:5](=[O:6])[CH3:7])[O:8][C:9](=[O:10])[CH3:11])(=[O:12])[CH3:13].[C:57](=[O:58])([OH:59])[O-:60].[CH3:46][N:47]1[CH2:48][CH2:49][NH:50][CH2:51][CH2:52]1.[CH3:53][C:54](=[O:55])[OH:56].[Cl:62][CH:63]([Cl:64])[CH3:65].[NH2:15][c:16]1[c:17]2[c:18]([n:19][cH:20][n:21]1)[n:22](-[c:38]1[cH:39][cH:40][c:41]([CH:42]=[O:43])[cH:44][cH:45]1)[n:23][c:24]2-[c:25]1[cH:26][cH:27][c:28]([O:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[cH:29][cH:30]1.[Na+:14].[Na+:61].[OH2:66]>>[NH2:15][c:16]1[c:17]2[c:18]([n:19][cH:20][n:21]1)[n:22](-[c:38]1[cH:39][cH:40][c:41]([CH2:42][N:50]3[CH2:49][CH2:48][N:47]([CH3:46])[CH2:52][CH2:51]3)[cH:44][cH:45]1)[n:23][c:24]2-[c:25]1[cH:26][cH:27][c:28]([O:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[cH:29][cH:30]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 962WaterHCID 63651,1-DichloroethaneHCID 531671-MethylpiperazineHCID 2724942TriacetoxyborohydrideHCID 22347189HCID 22347189, compound

Product 1

HCID 22347037HCID 22347037, compound

Sources & evidence

ORD record
ord-b1c9b5d3475b46f7b9a7565ab967fcfe
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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