Acetic Acid → HCID 72297468, compound

HRID 158103Notes

Reaction equation

HRID 158103 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].[CH3:53][O:54][C:55]([c:56]1[cH:57][n:58][cH:59][c:60]([CH:62]=[O:63])[cH:61]1)=[O:64].[CH3:65][C:66](=[O:67])[OH:68].[CH3:69][C:70]#[N:71].[Cl:72][CH2:73][Cl:74].[F:15][C:16]([c:17]1[cH:18][c:19]([CH2:20][N:21]([CH:22]2[c:23]3[c:24]([cH:29][c:30]([C:34]([F:35])([F:36])[F:37])[c:31]([CH3:33])[cH:32]3)[NH:25][CH2:26][CH2:27][CH2:28]2)[c:38]2[n:39][n:40][n:41]([CH3:43])[n:42]2)[cH:44][c:45]([C:47]([F:48])([F:49])[F:50])[cH:46]1)([F:51])[F:52].[Na+:14]>>[F:15][C:16]([c:17]1[cH:18][c:19]([CH2:20][N:21]([CH:22]2[c:23]3[c:24]([cH:29][c:30]([C:34]([F:35])([F:36])[F:37])[c:31]([CH3:33])[cH:32]3)[N:25]([CH2:62][c:60]3[cH:59][n:58][cH:57][c:56]([C:55]([O:54][CH3:53])=[O:64])[cH:61]3)[CH2:26][CH2:27][CH2:28]2)[c:38]2[n:39][n:40][n:41]([CH3:43])[n:42]2)[cH:44][c:45]([C:47]([F:48])([F:49])[F:50])[cH:46]1)([F:51])[F:52]

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 2724942TriacetoxyborohydrideHCID 19744729Methyl 5-formylpyridine-3-carboxylateHCID 72297395N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

Product 1

HCID 72297468HCID 72297468, compound

Sources & evidence

ORD record
ord-bc185c4d95b5443abaf03ea650596ac8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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