Acetic Acid → HCID 178475926, compound

HRID 1664194Notes

Reaction equation

[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([C:10]2[NH:14][N:13]=[C:12]([CH3:15])[N:11]=2)[CH:3]=1.[C:16]([OH:19])(=[O:18])[CH3:17]>>[C:16]([OH:19])(=[O:18])[CH3:17].[F:1][C:2]1[CH:9]=[CH:8][C:5]([CH2:6][NH2:7])=[C:4]([C:10]2[NH:14][N:13]=[C:12]([CH3:15])[N:11]=2)[CH:3]=1

Participants

Reactant 2

HCID 176Acetic Acid

HCID 178434593HCID 178434593, compound

Product 1

HCID 178475926HCID 178475926, compoundYield 73%

Procedure

4-Fluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)benzonitrile (0.803 g, 4.1 mmol) was hydrogenated as described in the procedure for intermediate 151 to give 0.796 g (73% yield) the title acetic acid salt as a white solid. 1HNMR 400 MHz (DMSO-d6) δ (ppm): 2.41 (3H, s, CH3), 3.97 (2H, s, CH2), 7.24 (1H, m, aromatic), 7.55 (1H, dd, J=6.1 Hz and J=8.1 Hz, aromatic), 7.66 (1H, dd, J=2.8 Hz and J=10.3 Hz, aromatic). HRMS (ESI+) calculated for C10H12FN4 [M+H+]: 207.1046; found: 207.1049.

Sources & evidence

ORD record: ord-3bb7fc48ccb64bbb8ac1343bf169f754
Source dataset: uspto-grants-2011_10
DOI: 10.6084/m9.figshare.5104873.v1
Patent number: US08039458B2

Reaction notes

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