Acetic Acid → HCID 66777568, compound

HRID 696160Notes

Reaction equation

HRID 696160 reaction equation
[C:28](=[O:29])([O-:30])[OH:31].[C:33]([BH3-:34])#[N:35].[CH3:1][CH:2]([CH2:3][C:4](=[O:5])[c:6]1[s:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[CH3:16].[CH3:49][CH2:50][OH:51].[CH3:57][C:58](=[O:59])[OH:60].[CH3:64][CH2:65][N:66]([CH2:67][CH3:68])[CH2:69][CH3:70].[Cl-:44].[Cl-:46].[Cl-:47].[Cl-:48].[Cl:61][CH2:62][Cl:63].[NH2:17][c:18]1[cH:19][cH:20][c:21]([C:24](=[O:25])[O:26][CH3:27])[cH:22][n:23]1.[Na+:32].[Na+:36].[O:52]1[CH2:53][CH2:54][CH2:55][CH2:56]1.[OH:37][C:38]([C:39]([F:40])([F:41])[F:42])=[O:43].[Ti+4:45]>>[CH3:1][CH:2]([CH2:3][CH:4]([c:6]1[s:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[NH:17][c:18]1[cH:19][cH:20][c:21]([C:24](=[O:25])[O:26][CH3:27])[cH:22][n:23]1)[CH3:16]

Participants

14

Reactant 13

HCID 176Acetic AcidHCID 312Chloride4×HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 737487Methyl 6-aminonicotinateHCID 66777743HCID 66777743, compound

Product 1

HCID 66777568HCID 66777568, compound

Sources & evidence

ORD record
ord-4fb85408d38644ccb07a13720b2d2d3b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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