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1,2-Dichloroethane → HCID 178429080, 화합물

HRID 1050457
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HRID 1050457 반응식
[CH2:1]([NH:8][C:9]([C@H:11]1[CH2:16][CH2:15][C@H:14]([O:17][C:18]2[C:19]([CH3:28])=[C:20]([CH:24]=[C:25]([Cl:27])[CH:26]=2)[C:21](O)=[O:22])[CH2:13][CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl.[NH2:30][CH2:31][C:32]1[C:37](=[O:38])[CH:36]=[C:35]([CH3:39])[NH:34][C:33]=1[CH3:40].C(Cl)CCl.C1C=NC2N(O)N=NC=2C=1.CN1CCOCC1.C([O-])(O)=O.[Na+]>O.CN(C)C=O>[CH2:1]([NH:8][C:9]([C@H:11]1[CH2:12][CH2:13][C@H:14]([O:17][C:18]2[C:19]([CH3:28])=[C:20]([CH:24]=[C:25]([Cl:27])[CH:26]=2)[C:21]([NH:30][CH2:31][C:32]2[C:37](=[O:38])[CH:36]=[C:35]([CH3:39])[NH:34][C:33]=2[CH3:40])=[O:22])[CH2:15][CH2:16]1)=[O:10])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 6

HCID 111,2-DichloroethaneHCID 79724-MethylmorpholineHCID 181649HOAtHCID 516892Sodium BicarbonateHCID 902732273-(aminomethyl)-2,6-dimethylpyridin-4(1H)-one hydrochlorideHCID 178431628HCID 178431628, 화합물

생성물 1

HCID 178429080
HCID 178429080, 화합물
수율 57.8%

시약·촉매·용매 2

HCID 962Water용매HCID 6228Dimethylformamide용매

실험 절차

A 20 mL vial was charged with 3-(((trans)-4-(benzylcarbamoyl)cyclohexyl)oxy) -5-chloro-2-methylbenzoic acid (100 mg, 0.249 mmol), 3-(aminomethyl)-2,6-dimethylpyridin-4(1H)-one hydrochloride (56.3 mg, 0.299 mmol), EDC (71.6 mg, 0.373 mmol), HOAt (57.5 mg, 0.373 mmol), N,N-dimethylformamide (3 mL), and N-methylmorpholine (0.274 mL, 2.488 mmol). The reaction was stirred at room temperature for 16 h, at which time it was added to a stirred solution of saturated NaHCO3 (25 mL) and water (10 mL). The precipitate that formed was stirred at room temperature 1 h, then collected via vacuum filtration. The filter cake was dried under high vacuum overnight and diluted with DMSO (1 mL), one drop of 6 N HCl, and 1.25 N HCl in MeOH (2 mL). Most of the sample dissolved after sonication, however additional DMSO (0.5 mL) was added to achieve complete dissolution. The resulting solution was purified by reverse phase HPLC (Column: Phenomenex-NX axia, 30×100, 5μ, C18. Eluent: 25-45% acetonitrile in/0.1% TFA in water) to give 3-(((trans)-4-(benzylcarbamoyl)cyclohexyl)oxy)-5-chloro-N-((2,6-dimethyl-4-oxo-1,4-dihydropyridin -3-yl)methyl)-2-methylbenzamide (77 mg, 0.144 mmol, 57.7% yield) as a white solid. 1H NMR (400 MHz, DMSO-d6) δ 13.91 (br. s., 1H), 8.68 (t, J=5.05 Hz, 1H), 8.33 (t, J=5.94 Hz, 1H), 7.28-7.37 (m, 2H), 7.16-7.27 (m, 4H), 6.97 (s, 1H), 6.84 (d, J=2.02 Hz, 1H), 4.38 (d, J=4.80 Hz, 3H), 4.26 (d, J=6.06 Hz, 2H), 2.68 (s, 3H), 2.53-2.55 (m, 3H), 2.23 (tt, J=3.73, 11.56 Hz, 1H), 2.08 (dd, J=3.03, 12.38 Hz, 2H), 2.03 (s, 3H), 1.83 (d, J=11.12 Hz, 2H), 1.50-1.68 (m, 2H), 1.26-1.43 (m, 2H). MS(ES) [M+H]+ 536.3.

후처리

  1. customThe precipitate that formed
  2. stirringwas stirred at room temperature 1 h
  3. filtrationcollected via vacuum filtration
  4. customThe filter cake was dried under high vacuum overnight
  5. additiondiluted with DMSO (1 mL), one drop of 6 N HCl, and 1.25 N HCl in MeOH (2 mL)
  6. dissolutionMost of the sample dissolved
  7. customafter sonication, however additional DMSO (0.5 mL)
  8. additionwas added
  9. dissolutiondissolution
  10. customThe resulting solution was purified by reverse phase HPLC (Column: Phenomenex-NX axia, 30×100, 5μ, C18. Eluent: 25-45% acetonitrile in/0.1% TFA in water)

출처 및 근거

ORD 기록
ord-41598c36468149ab930de692c537758b
출처 데이터셋
uspto-grants-2016_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09382234B2

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