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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Carbamic acid, ethyl ester → 1-(((5S,7S)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl)methyl)-1H-benzo[d]imidazole-6-carbonitrile

HRID 715503
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HRID 715503 반응식
[C:1](=O)([O:3]CC)[NH2:2].CC([O-])(C)C.[K+].[CH3:13][C@:14]1([CH2:22][N:23]2[C:27]3[CH:28]=[C:29]([C:32]#[N:33])[CH:30]=[CH:31][C:26]=3[N:25]=[CH:24]2)[CH2:21][CH2:20][CH2:19][C@:16]2([O:18][CH2:17]2)[CH2:15]1.[OH-].[Na+]>CN1C(=O)CCC1.CCOC(C)=O>[CH3:13][C@:14]1([CH2:22][N:23]2[C:27]3[CH:28]=[C:29]([C:32]#[N:33])[CH:30]=[CH:31][C:26]=3[N:25]=[CH:24]2)[CH2:21][CH2:20][CH2:19][C@:16]2([O:18][C:1](=[O:3])[NH:2][CH2:17]2)[CH2:15]1
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참가 물질

7

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HCID 5641Carbamic acid, ethyl ester4회HCID 14798Sodium HydroxideHCID 23665647Potassium tert-butoxide4회HCID 86716577((3S,5S)-5-methyl-1-oxaspiro[2.5]octan-5-ylmethyl)-1H-benzo[d]imidazole-6-carbonitrile

생성물 1

HCID 712269671-(((5S,7S)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl)methyl)-1H-benzo[d]imidazole-6-carbonitrile

시약·촉매·용매

2
HCID 8857Ethyl Acetate용매HCID 13387N-methyl-2-pyrrolidone용매

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온도
100 °C

실험 절차

A mixture of ethyl carbamate (0.237 g, 2.67 mmol) and KOtBu (0.259 g, 2.310 mmol) in NMP (8.89 mL) was heated at 100° C. for 15 min. 1-(((3S,5S)-5-methyl-1-oxaspiro[2.5]octan-5-ylmethyl)-1H-benzo[d]imidazole-6-carbonitrile (0.500 g, 1.777 mmol) was then added. The reaction mixture was stirred overnight (stopped heating at some point because of storm power outage). The reaction mixture was heated at 100° C. and stirred for an additional 6 h. Additional ethyl carbamate (0.237 g, 2.67 mmol) and KOtBu (0.065 g, 0.578 mmol) were added and stirred for 16 h. Additional ethyl carbamate (0.237 g, 2.67 mmol) and KOtBu (0.130 g, 1.156 mmol) were then added and heated at 110° C. for 16 h. The reaction mixture was heated at 130° C. for 2 days. Additional ethyl carbamate (0.237 g, 2.67 mmol) and KOtBu (0.065 g, 0.578 mmol) were added and mixture stirred for additional 3 h. The reaction mixture was heated at 110° C. for an additional 3 days, followed by the addition of 2N NaOH (30 mL) and EtOAc (75 mL). The layers were then separated and the organic layer washed with water (3×50 mL). The organic layer was dried over Na2SO4, filtered, and concentrated. The compound was loaded onto florisil and purified using silica gel chromatography CISCO): 1-3.5% MeOH/DCM (18 min), 3.5% (7 min), 25 g silica. Product eluted at 13 min. The product was dried under high vacuum at 40° C. overnight. 1-{[(5S,7S)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-yl]methyl}-1H-benzimidazole-6-carbonitrile was obtained as a white solid (336 mg, 55.4% yield). MS (m/z) 325 (M+H+).

후처리

  1. temperaturestopped heating at some point because of storm power outage)
  2. temperatureThe reaction mixture was heated at 100° C.
  3. stirringstirred for an additional 6 h
  4. stirringstirred for 16 h
  5. temperatureheated at 110° C. for 16 h
  6. temperatureThe reaction mixture was heated at 130° C. for 2 days
  7. stirringmixture stirred for additional 3 h
  8. temperatureThe reaction mixture was heated at 110° C. for an additional 3 days
  9. customThe layers were then separated
  10. washthe organic layer washed with water (3×50 mL)
  11. dry with materialThe organic layer was dried over Na2SO4
  12. filtrationfiltered
  13. concentrationconcentrated
  14. custompurified
  15. custom1-3.5% MeOH/DCM (18 min), 3.5% (7 min), 25 g silica
  16. washProduct eluted at 13 min
  17. customThe product was dried under high vacuum at 40° C. overnight

출처 및 근거

ORD 기록
ord-da52bb1f5d8d493eb94fba5c0c506b82
출처 데이터셋
uspto-grants-2015_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09187464B2

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