Acetic Acid → HCID 66778231, compound

HRID 167104Notes

Reaction equation

HRID 167104 reaction equation
[C:36](=[O:37])([O-:38])[OH:39].[C:41]([BH3-:42])#[N:43].[CH2:45]([Cl:46])[Cl:47].[CH3:58][C:59](=[O:60])[OH:61].[CH3:62][CH2:63][N:64]([CH2:65][CH3:66])[CH2:67][CH3:68].[CH:1]1([C:7](=[O:8])[c:9]2[o:10][c:11]3[c:12]([c:13]2[CH2:14][O:15][CH2:16][CH2:17][O:18][CH3:19])[cH:20][c:21]([F:24])[cH:22][cH:23]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:53].[Cl-:55].[Cl-:56].[Cl-:57].[NH2:25][c:26]1[cH:27][cH:28][c:29]([C:30](=[O:31])[O:32][CH3:33])[cH:34][cH:35]1.[Na+:40].[Na+:44].[O:48]1[CH2:49][CH2:50][CH2:51][CH2:52]1.[Ti+4:54]>>[CH:1]1([CH:7]([c:9]2[o:10][c:11]3[c:12]([c:13]2[CH2:14][O:15][CH2:16][CH2:17][O:18][CH3:19])[cH:20][c:21]([F:24])[cH:22][cH:23]3)[NH:25][c:26]2[cH:27][cH:28][c:29]([C:30](=[O:31])[O:32][CH3:33])[cH:34][cH:35]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 66777169HCID 66777169, compound

Product 1

HCID 66778231HCID 66778231, compound

Sources & evidence

ORD record
ord-ad12f22b507f4a94b154e9944914a347
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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