Citric Acid → Cyclohexylamine

HRID 1541458Notes

Reaction equation

HRID 1541458 reaction equation
[C:29]([CH3:30])([CH3:31])([CH3:32])[O:33][C:34]([CH2:35][CH:36]([C:37](=[O:38])[OH:39])[P:40]([O:41][CH2:42][CH3:43])([O:44][CH2:45][CH3:46])=[O:47])=[O:48].[CH2:71]1[O:72][CH2:73][CH2:74][CH2:75]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:76][C:77]([OH:78])([CH3:79])[CH3:80].[K+:6].[NH2:64][CH:65]1[CH2:66][CH2:67][CH2:68][CH2:69][CH2:70]1.[Na+:28].[Na+:63].[OH-:62].[OH2:81].[OH:49][C:50]([CH2:51][C:52]([C:53](=[O:54])[OH:55])([CH2:56][C:57](=[O:58])[OH:59])[OH:60])=[O:61].[OH:7][CH:8]([CH2:9][CH2:10][c:11]1[cH:12][c:13]([CH3:23])[c:14](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:15][cH:16]1)[S:24]([O-:25])(=[O:26])=[O:27]>>[CH:8]([CH2:9][CH2:10][c:11]1[cH:12][c:13]([CH3:23])[c:14](-[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:15][cH:16]1)=[C:36]([CH2:35][C:34]([O:33][C:29]([CH3:30])([CH3:31])[CH3:32])=[O:48])[C:37](=[O:38])[OH:39].[NH2:64][CH:65]1[CH2:66][CH2:67][CH2:68][CH2:69][CH2:70]1

Participants

13

Reactant 11

HCID 311Citric AcidHCID 813Potassium CationHCID 923Sodium ion2×HCID 961HydroxideHCID 962WaterHCID 6386tert-ButanolHCID 7965CyclohexylamineHCID 8028TetrahydrofuranHCID 45749132-Methylpropan-2-olateHCID 111510303-(Diethoxyphosphoryl)succinic acid 1-tert-butyl esterHCID 178425329HCID 178425329, compound

Product 2

HCID 7965CyclohexylamineHCID 69679959HCID 69679959, compound

Sources & evidence

ORD record
ord-27967d98088d479cb2434181b52cd394
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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