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Hydrochloric Acid → (4-chloro-3-fluorophenyl)-carbamic acid (S)-1-[(R)-2-(3,5-dichloro-phenyl)-morpholin-4-ylmethyl]-2,2,2-trifluoro-ethyl ester hydrochloride

HRID 530641
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반응식

HRID 530641 반응식
[Cl:1]C1C=C(C2CN(C[C@H](O)C(F)(F)F)CCO2)C=C(Cl)C=1.ClC1C=CC(N=C=O)=CC=1F.[Cl:33][C:34]1[CH:35]=[C:36]([C@H:41]2[O:46][CH2:45][CH2:44][N:43]([CH2:47][C@H:48]([O:53][C:54](=[O:64])[NH:55][C:56]3[CH:61]=[CH:60][C:59]([Cl:62])=[C:58]([F:63])[CH:57]=3)[C:49]([F:52])([F:51])[F:50])[CH2:42]2)[CH:37]=[C:38]([Cl:40])[CH:39]=1.Cl>ClCCl.CCOCC.CCCCCC>[ClH:1].[Cl:33][C:34]1[CH:35]=[C:36]([C@H:41]2[O:46][CH2:45][CH2:44][N:43]([CH2:47][C@H:48]([O:53][C:54](=[O:64])[NH:55][C:56]3[CH:61]=[CH:60][C:59]([Cl:62])=[C:58]([F:63])[CH:57]=3)[C:49]([F:50])([F:52])[F:51])[CH2:42]2)[CH:37]=[C:38]([Cl:40])[CH:39]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 313Hydrochloric AcidHCID 130033651-Chloro-2-fluoro-4-isocyanato-benzene2회HCID 73776275(4-chloro-3-fluoro-phenyl)-carbamic acid (S)-1-[(R)-2-(3,5-dichloro-phenyl)-morpholin-4-ylmethyl]-2,2,2-trifluoro-ethyl esterHCID 118276748(2S)-3-(2-(3,5-dichlorophenyl)morpholino)-1,1,1-trifluoropropan-2-ol

생성물 1

HCID 73776274
(4-chloro-3-fluorophenyl)-carbamic acid (S)-1-[(R)-2-(3,5-dichloro-phenyl)-morpholin-4-ylmethyl]-2,2,2-trifluoro-ethyl ester hydrochloride

시약·촉매·용매 3

HCID 3283Diethyl Ether용매2회HCID 6344Dichloromethane용매HCID 8058Hexane용매

실험 절차

In a 50 mL round-bottom flask, (2S)-3-(2-(3,5-dichlorophenyl)morpholino)-1,1,1-trifluoropropan-2-ol (prepared in Example 45, 400 mg, 1.16 mmol) was combined in dichloromethane (12 ml) to give a colorless solution. TEA (118 mg, 162 μl, 1.16 mmol) was added. 1-chloro-2-fluoro-4-isocyanatobenzene (219 mg, 1.28 mmol) was added. The reaction mixture was stirred at room temperature overnight. Reaction was not complete by LCMS. Additional 1-chloro-2-fluoro-4-isocyanatobenzene (219 mg, 1.28 mmol) was added. Reaction was stirred at room temperature for 30 min. Complete by LCMS. The reaction mixture was diluted with an equal volume of hexanes and filtered. The precipitate was washed with dichloromethane/hexanes (1:1) twice. The crystalline solid was pure symmetrical urea. The combined filtrate and washes were concentrated. Two major close-running spots of similar intensity could be seen by TLC (silica 10% EtOAc in hexanes eluent), a front-running spot and a later-running spot. The resulting residue was purified by flash chromatography (silica gel, 40 g, 5% to 10% EtOAc in hexanes). The front spot was isolated to provide pure product, assigned as epimer (4-chloro-3-fluoro-phenyl)-carbamic acid (S)-1-[(R)-2-(3,5-dichloro-phenyl)-morpholin-4-ylmethyl]-2,2,2-trifluoro-ethyl ester. This product was taken up in ether, treated with 1M HCl in ether (2 mL). Hexane was added and the mixture was concentrated in vacuo to afford (4-chloro-3-fluorophenyl)-carbamic acid (S)-1-[(R)-2-(3,5-dichloro-phenyl)-morpholin-4-ylmethyl]-2,2,2-trifluoro-ethyl ester hydrochloride as a white powder (193 mg). (M+H)|=515, 517 m/e.

후처리

  1. customto give a colorless solution
  2. customReaction
  3. customReaction
  4. stirringwas stirred at room temperature for 30 min
  5. filtrationfiltered
  6. washThe precipitate was washed with dichloromethane/hexanes (1:1) twice
  7. concentrationThe combined filtrate and washes were concentrated
  8. customTwo major close-running spots of similar intensity
  9. customThe resulting residue was purified by flash chromatography (silica gel, 40 g, 5% to 10% EtOAc in hexanes)
  10. customThe front spot was isolated
  11. customto provide pure product
  12. concentrationthe mixture was concentrated in vacuo

출처 및 근거

ORD 기록
ord-5969f57af6fa480982a97f11e36d35ce
출처 데이터셋
uspto-grants-2016_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09353096B2

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