Acetic Acid → HCID 57424240, compound

HRID 2315949Notes

Reaction equation

HRID 2315949 reaction equation
[C:33]([BH3-:34])#[N:35].[C:37](=[O:38])([O-:39])[O-:40].[C:52](=[O:53])([OH:54])[O-:55].[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][c:15]3[c:20]([c:21]([CH:23]=[CH2:24])[cH:22]2)[C:19](=[O:25])[CH2:18][CH2:17][C:16]3([CH3:26])[CH3:27])[cH:9][cH:10]1)=[O:28].[CH3:43][I:44].[CH3:48][C:49]#[N:50].[CH3:57][CH2:58][O:59][CH2:60][CH3:61].[CH3:62][C:63](=[O:64])[OH:65].[CH:29]1([NH2:32])[CH2:30][CH2:31]1.[Cl:45][CH2:46][Cl:47].[K+:41].[K+:42].[Na+:36].[Na+:56].[OH2:51]>>[CH3:1][O:2][C:3]([CH2:4][c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][c:15]3[c:20]([c:21]([CH:23]=[CH2:24])[cH:22]2)[CH:19]([N:32]([CH:29]2[CH2:30][CH2:31]2)[CH3:33])[CH2:18][CH2:17][C:16]3([CH3:26])[CH3:27])[cH:9][cH:10]1)=[O:28]

Participants

14

Reactant 13

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 813Potassium Cation2×HCID 923Sodium ion2×HCID 962WaterHCID 3283Diethyl EtherHCID 6328Methyl iodideHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 69828CyclopropylamineHCID 498716Cyano-borohydrideHCID 57424239HCID 57424239, compound

Product 1

HCID 57424240HCID 57424240, compound

Sources & evidence

ORD record
ord-4cfbfeb4b38b4087ab5fb7a5647f0101
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

Loading…