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2,2,2-Trifluoro-1-methoxyethanol → N2-{[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydropyridin-2-yl]methyl}-N-methyl-L-alaninamide

HRID 1519057
ノート
印刷プレビュー

反応式

HRID 1519057 の反応式
[OH:1][C:2]1[C:3](=[O:17])[CH:4]=[C:5]([CH2:9][NH:10][C@@H:11]([CH3:16])[C:12]([NH:14][CH3:15])=[O:13])[N:6]([CH3:8])[CH:7]=1.C[O:19][CH:20](O)[C:21]([F:24])([F:23])[F:22].C(=O)([O-])[O-].[K+].[K+].[NH4+].[OH-]>CC#N.CC(O)C>[OH:1][C:2]1[C:3](=[O:17])[CH:4]=[C:5]([CH2:9][NH:10][C@H:11]([C:12]([NH:14][CH3:15])=[O:13])[CH3:16])[N:6]([CH3:8])[C:7]=1[CH:20]([OH:19])[C:21]([F:24])([F:23])[F:22]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 98922,2,2-Trifluoro-1-methoxyethanolHCID 11430Potassium CarbonateHCID 14923Ammonium HydroxideHCID 70805245(S)-2-((5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl)methylamino)-N-methylpropanamide

生成物 1

HCID 49870020N2-{[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydropyridin-2-yl]methyl}-N-methyl-L-alaninamide

試薬・触媒・溶媒 2

HCID 3776Isopropanol溶媒HCID 6342Acetonitrile溶媒

反応条件

温度
77.5 °C

実験手順

A mixture of (S)-2-((5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl)methylamino)-N-methylpropanamide (3.13 g, 13.1 mmol), trifluoroacetaldehyde methyl hemiacetal (3.6 mL, 38.0 mmol) and potassium carbonate (2.62 g, 19.0 mmol) in CH3CN (35 mL) was heated at 75-80° C. for overnight. Analysis of the reaction mixture by TLC using a solvent mixture of 28-30% conc. NH4OH in IPA as eluant indicated incomplete consumption of the starting material. A further portion of trifluoroacetaldehyde methyl hemiacetal (4 mL) was added, and the mixture was heated at 95-100° C. for another 24 h. On cooling to room temperature, the mixture was purified by column chromatography on silica gel using a mixture of MeOH and ethyl acetate as eluant (solvent gradient of 10, 15 and 20% MeOH in ethyl acetate). Thus, the title compound N2-{[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydropyridin-2-yl]methyl}-N-methyl-L-alaninamide, Apo7033, was obtained as a yellowish solid (1.53 g) in 35% yield. 1H NMR (DMSO-D6) δ (ppm): 7.79 (t, J=4.4 Hz, 1H, NH), 6.30 (s, 1H), 5.87 (q, J=8.7 Hz, 1H, CHCF3), 3.82 (s, 3H, NCH3), 3.61-3.65 (dd, 2J=14.5 and 4J=1.9 Hz, 1H, 0.5 NHCH2), 3.47-3.52 (apparent t, J=15.2 Hz, 1H, 0.5 NHCH2), 3.08 (q, J=6.8 Hz, 1H, CHCH3), 2.59 (d, J=4.2 Hz, 3H, NHCH3), 1.12 (dd, 2J=6.8 and 4J=2.3 Hz, 3H, CHCH3); 13C NMR (DMSO-D6) δ (ppm): 175.0 (C═O), 169.6 (C═O), 149.2, 147.3, 125.6, 125.0 (q, J=283 Hz, CHCF3), 113.1 (CH), 65.2 (q, J=33 Hz, CHCF3), 56.9 (CH), 48.9 (CH2), 36.6 (NCH3), 25.8 (NHCH3), 19.6 (CH3); MS m/z 360 [M+Na]+, 338 (100%) [M+1]+, 236.

後処理

  1. customconsumption of the starting material
  2. additionA further portion of trifluoroacetaldehyde methyl hemiacetal (4 mL) was added
  3. temperaturethe mixture was heated at 95-100° C. for another 24 h
  4. temperatureOn cooling to room temperature
  5. customthe mixture was purified by column chromatography on silica gel using
  6. additiona mixture of MeOH and ethyl acetate as eluant (solvent gradient of 10, 15 and 20% MeOH in ethyl acetate)

出典と根拠

ORDレコード
ord-dd9f6f7cf76d47b9a31a0b55943f2cff
出典データセット
uspto-grants-2015_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09073865B2

反応ノート

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