Hydrochloric Acid → 3-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-

HRID 317178Notes

Reaction equation

HRID 317178 reaction equation
[CH2:2]([N+:3]([CH2:4][CH2:5][CH2:6][CH3:7])([CH2:8][CH2:9][CH2:10][CH3:11])[CH2:12][CH2:13][CH2:14][CH3:15])[CH2:16][CH2:17][CH3:18].[CH2:79]([CH2:80][O:81][CH3:82])[O:83][CH3:84].[CH3:25][O:26][CH2:27][CH2:28][O:29][c:30]1[cH:31][c:32]2[c:33]([NH:45][c:46]3[cH:47][c:48]([C:52]#[C:53][C:54]([CH3:55])([OH:56])[CH3:57])[cH:49][cH:50][cH:51]3)[n:34][cH:35][n:36][c:37]2[cH:38][c:39]1[O:40][CH2:41][CH2:42][O:43][CH3:44].[CH3:58][CH:59]([OH:60])[CH3:61].[CH3:62][C:63]#[N:64].[CH3:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1.[CH3:85][CH2:86][O:87][CH2:88][CH3:89].[CH:65]([Cl:66])([Cl:67])[Cl:68].[Cl:69][CH2:70][Cl:71].[ClH:24].[F-:1].[O:19]1[CH2:20][CH2:21][CH2:22][CH2:23]1>>[Cl:24][c:33]1[c:32]2[cH:31][c:30]([O:29][CH2:28][CH2:27][O:26][CH3:25])[c:39]([O:40][CH2:41][CH2:42][O:43][CH3:44])[cH:38][c:37]2[n:36][cH:35][n:34]1.[NH2:45][c:46]1[cH:47][c:48]([C:52]#[C:53][C:54]([CH3:55])([OH:56])[CH3:57])[cH:49][cH:50][cH:51]1

Participants

14

Reactant 12

HCID 313Hydrochloric AcidHCID 1140TolueneHCID 3283Diethyl EtherHCID 3776IsopropanolHCID 6212ChloroformHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 80711,2-DimethoxyethaneHCID 16028TetrabutylammoniumHCID 28179Fluoride IonHCID 9868438Erlotinib Impurity 14

Product 2

HCID 1122363-Butyn-2-ol, 4-(3-aminophenyl)-2-methyl-HCID 112899424-Chloro-6,7-bis(2-methoxyethoxy)quinazoline

Sources & evidence

ORD record
ord-cf553769ef4f49ebad3d7cc0568c5710
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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