Hydrochloric Acid → Isoquinoline-5-carbonitrile

HRID 285077Notes

Reaction equation

HRID 285077 reaction equation
[C:16](=[O:17])([OH:18])[O-:19].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[CH3:38][c:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1.[ClH:30].[Cu:25]([C:26]#[N:27])[C:28]#[N:29].[I-:21].[N:12]([O-:13])=[O:14].[NH2:1][c:2]1[c:3]2[cH:4][cH:5][n:6][cH:7][c:8]2[cH:9][cH:10][cH:11]1.[Na+:15].[Na+:20].[Na:22][C:23]#[N:24].[OH2:31]>>[c:2]1([C:23]#[N:24])[c:3]2[cH:4][cH:5][n:6][cH:7][c:8]2[cH:9][cH:10][cH:11]1

Participants

12

Reactant 11

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 946NitriteHCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 30165Iodide IonHCID 707665-AminoisoquinolineHCID 178418260HCID 178418260, compoundHCID 178511850HCID 178511850, compound

Product 1

HCID 459770Isoquinoline-5-carbonitrile

Sources & evidence

ORD record
ord-dc8dbe80c5be4fba857a63abc8a2b9ad
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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