Hydrochloric Acid → 4-(2-Cyano-5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]-cyclohepta[1,2-b]naphthalen-12-yl)benzoic acid methyl ester

HRID 281018Notes

Reaction equation

HRID 281018 reaction equation
[CH3:26][O:27][C:28]([c:29]1[cH:30][cH:31][c:32]([C:33]([OH:34])=[O:35])[cH:36][cH:37]1)=[O:38].[CH3:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[ClH:44].[NH2:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][c:9]1[N:10]([c:11]1[cH:12][c:13]2[c:18]([cH:19][cH:20]1)[C:17]([CH3:21])([CH3:22])[CH2:16][CH2:15][C:14]2([CH3:23])[CH3:24])[CH3:25].[OH2:45].[P:39]([Cl:40])([Cl:41])([Cl:42])=[O:43]>>[N:1]1=[C:33]([c:32]2[cH:31][cH:30][c:29]([C:28]([O:27][CH3:26])=[O:38])[cH:37][cH:36]2)[c:20]2[c:11]([cH:12][c:13]3[c:18]([cH:19]2)[C:17]([CH3:21])([CH3:22])[CH2:16][CH2:15][C:14]3([CH3:23])[CH3:24])[N:10]([CH3:25])[c:9]2[c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8]2

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 962WaterHCID 1140TolueneHCID 15513Monomethyl terephthalateHCID 24813Phosphorus oxychlorideHCID 684670903-Amino-4-[methyl-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino]benzonitrile

Product 1

HCID 684663844-(2-Cyano-5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]-cyclohepta[1,2-b]naphthalen-12-yl)benzoic acid methyl ester

Sources & evidence

ORD record
ord-0f2c7a3cbdb2464db8c4d0353ddf4e5f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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