Acetic Acid → HCID 66777011, compound

HRID 2144596Notes

Reaction equation

HRID 2144596 reaction equation
[C:31](=[O:32])([O-:33])[OH:34].[C:36]([BH3-:37])#[N:38].[CH2:40]([Cl:41])[Cl:42].[CH3:48][C:49](=[O:50])[OH:51].[CH3:57][CH2:58][OH:59].[CH3:60][CH2:61][N:62]([CH2:63][CH3:64])[CH2:65][CH3:66].[CH:1]1([C:7](=[O:8])[c:9]2[o:10][c:11]3[c:12]([c:13]2[CH3:14])[cH:15][c:16]([F:19])[cH:17][cH:18]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:43].[Cl-:45].[Cl-:46].[Cl-:47].[NH2:20][c:21]1[cH:22][cH:23][c:24]([C:27](=[O:28])[O:29][CH3:30])[cH:25][n:26]1.[Na+:35].[Na+:39].[O:52]1[CH2:53][CH2:54][CH2:55][CH2:56]1.[Ti+4:44]>>[CH:1]1([CH:7]([c:9]2[o:10][c:11]3[c:12]([c:13]2[CH3:14])[cH:15][c:16]([F:19])[cH:17][cH:18]3)[NH:20][c:21]2[cH:22][cH:23][c:24]([C:27](=[O:28])[O:29][CH3:30])[cH:25][n:26]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

13

Reactant 12

HCID 176Acetic AcidHCID 312Chloride4×HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 737487Methyl 6-aminonicotinateHCID 66777466HCID 66777466, compound

Product 1

HCID 66777011HCID 66777011, compound

Sources & evidence

ORD record
ord-4e24bf0e38c343d9afa9b724a4de4d9a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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