Acetic Acid → HCID 66779364, compound

HRID 286191Notes

Reaction equation

HRID 286191 reaction equation
[C:32](=[O:33])([O-:34])[OH:35].[C:37]([BH3-:38])#[N:39].[CH2:55]([Cl:56])[Cl:57].[CH3:51][C:52](=[O:53])[OH:54].[CH3:58][CH2:59][N:60]([CH2:61][CH3:62])[CH2:63][CH3:64].[CH:1]1([C:7](=[O:8])[c:9]2[n:10][c:11]3[c:12]([n:13]2[CH3:14])[cH:15][c:16]([O:19][CH3:20])[cH:17][cH:18]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:46].[Cl-:48].[Cl-:49].[Cl-:50].[NH2:21][c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]1.[Na+:36].[Na+:40].[O:41]1[CH2:42][CH2:43][CH2:44][CH2:45]1.[Ti+4:47]>>[CH:1]1([CH:7]([c:9]2[n:10][c:11]3[c:12]([n:13]2[CH3:14])[cH:15][c:16]([O:19][CH3:20])[cH:17][cH:18]3)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 66777794HCID 66777794, compound

Product 1

HCID 66779364HCID 66779364, compound

Sources & evidence

ORD record
ord-8d7fb50ed194446fbbbc062c49d432f4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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