Benzoic Acid → HCID 67370261, compound

HRID 688014Notes

Reaction equation

HRID 688014 reaction equation
[CH2:69]1[O:70][CH2:71][CH2:72][CH2:73]1.[CH:60]([N:61]([CH2:62][CH3:63])[CH:64]([CH3:65])[CH3:66])([CH3:67])[CH3:68].[NH2:1][c:2]1[cH:3][n:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:15]([cH:16][n:17]1)[N:14]([CH3:18])[C:13](=[O:19])[CH:12]([CH2:20][CH3:21])[N:11]2[CH:22]1[CH2:23][CH2:24][CH2:25][CH2:26]1.[OH2:74].[OH:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1.[P-:36]([F:37])([F:38])([F:39])([F:40])([F:41])[F:42].[n:43]1([O:44][C:45]([N:46]([CH3:47])[CH3:48])=[N+:49]([CH3:50])[CH3:51])[c:52]2[n:53][cH:54][cH:55][cH:56][c:57]2[n:58][n:59]1>>[NH:1]([c:2]1[cH:3][n:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:15]([cH:16][n:17]1)[N:14]([CH3:18])[C:13](=[O:19])[CH:12]([CH2:20][CH3:21])[N:11]2[CH:22]1[CH2:23][CH2:24][CH2:25][CH2:26]1)[C:28](=[O:27])[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1

Participants

8

Reactant 7

HCID 243Benzoic AcidHCID 962WaterHCID 8028TetrahydrofuranHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 67254034HCID 67254034, compound

Product 1

HCID 67370261HCID 67370261, compound

Sources & evidence

ORD record
ord-8eeec5fd3329420e8215bde7189c294c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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