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3-azetidinecarboxylic Acid → Trifluoroacetic acid

HRID 1506422
ノート
印刷プレビュー

反応式

HRID 1506422 の反応式
[C:1]1([C:7]2[C:11]([C:12]([F:15])([F:14])[F:13])=[C:10]([C:16]3[S:17][C:18]4[C:28]5[C:23](=[CH:24][C:25]([CH:29]=O)=[CH:26][CH:27]=5)[CH2:22][CH2:21][C:19]=4[N:20]=3)[O:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:31]1[CH2:34][CH:33]([C:35]([OH:37])=[O:36])[CH2:32]1.C([BH3-])#N.[Na+].CC#N.[OH2:45]>CO.ClCCCl.CC(O)=O>[C:1]1([C:7]2[C:11]([C:12]([F:15])([F:13])[F:14])=[C:10]([C:16]3[S:17][C:18]4[C:28]5[C:23](=[CH:24][C:25]([CH2:29][N:31]6[CH2:34][CH:33]([C:35]([OH:37])=[O:36])[CH2:32]6)=[CH:26][CH:27]=5)[CH2:22][CH2:21][C:19]=4[N:20]=3)[O:9][N:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1.[C:11]([OH:36])([C:12]([F:15])([F:14])[F:13])=[O:45]
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

9

反応物 4

HCID 931923-azetidinecarboxylic AcidHCID 5003444Sodium cyanoborohydrideHCID 18373917Acetonitrile--water (1/1)HCID 866699012-(3-Phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazole-7-carbaldehyde

生成物 2

HCID 6422Trifluoroacetic acid収率 2.279%
HCID 67170332
1-((2-(3-Phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazol-7-yl)methyl)azetidine-3-carboxylic acid

試薬・触媒・溶媒 3

HCID 176Acetic Acid触媒HCID 111,2-Dichloroethane溶媒HCID 887Methanol溶媒

反応条件

温度
80 °C

実験手順

To a stirring solution of 2-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazole-7-carbaldehyde (Preparation 56F, 352 mg, 0.825 mmol) and azetidine-3-carboxylic acid (100 mg, 0.990 mmol) in MeOH (5 mL) and 1,2-dichloroethane (5.00 mL) was added at room temperature about 3-4 drops of AcOH. The reaction mixture was immersed in an oil bath heated at 80° C. and stirred for 1 h. It was cooled to room temperature and was treated with sodium cyanoborohydride (62.2 mg, 0.990 mmol), which was added in one portion. The reaction mixture was stirred at room temperature for 1 h, concentrated, and half of the material was purified by prep. HPLC (HPLC conditions: Phenomenex Luna C18 5 micron column (250×30 mm); 25-100% CH3CN/water (0.1% TFA); 25 minute gradient; 30 mL/min.) to yield 1-((2-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazol-7-yl)methyl)azetidine-3-carboxylic acid, TFA (12 mg, 0.019 mmol, 2.279% yield) as a fluffy light yellow solid. The product had an LC ret. time=3.155 min. (condition: Start % B=0, Final % B=100, Gradient Time=4 min, Flow Rate=4 ml/min, Wavelength=220, Solvent Pair=MeOH−H2O−TFA; Solvent A=10% MeOH−90% H2O−0.1% TFA; Solvent B=90% MeOH−10% H2O−0.1% TFA; Column 1=1: Waters Sunfire C18 4.6×50 mm (4 min. grad)); LC/MS M+1=512.12. 1H NMR (400 MHz, CD3OD) δ ppm 7.65 (1H, s), 7.63 (1H, d, J=1.32 Hz), 7.53-7.62 (4H, m), 7.46 (1H, s), 7.41 (1H, dd, J=7.92, 1.76 Hz), 4.42 (2H, s), 4.34 (2H, d, J=3.08 Hz), 4.32 (2H, d, J=1.10 Hz), 3.60-3.70 (1H, m), 3.21 (4H, s).

後処理

  1. customThe reaction mixture was immersed in an oil bath
  2. temperatureIt was cooled to room temperature
  3. additionwas added in one portion
  4. stirringThe reaction mixture was stirred at room temperature for 1 h
  5. concentrationconcentrated
  6. customhalf of the material was purified by prep

出典と根拠

ORDレコード
ord-cd70cfc33d334bfea5c23f89d3928f73
出典データセット
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09216972B2

反応ノート

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