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Acetonitrile → Iminodicarbonsaure

HRID 596017
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HRID 596017 반응식
[NH2:1][C:2]1[C:3]([C:15]2[CH:27]=[CH:26][C:18]([C:19]([O:21]C(C)(C)C)=[O:20])=[C:17]([F:28])[CH:16]=2)=[N:4][C:5]([CH:8]2[CH2:13][CH2:12][C:11](=[O:14])[CH2:10][CH2:9]2)=[CH:6][N:7]=1.CC([O:33][C:34]([O:36][C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])=O)(C)C.C(#[N:46])C>CN(C1C=CN=CC=1)C>[C:34]([NH:46][C:19]([OH:21])=[O:20])([OH:36])=[O:33].[C:40]([O:39][C:37]([NH:1][C:2]1[C:3]([C:15]2[CH:27]=[CH:26][C:18]([C:19]([O-:21])=[O:20])=[C:17]([F:28])[CH:16]=2)=[N:4][C:5]([CH:8]2[CH2:13][CH2:12][C:11](=[O:14])[CH2:10][CH2:9]2)=[CH:6][N:7]=1)=[O:38])([CH3:41])([CH3:42])[CH3:43]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 3

HCID 6342AcetonitrileHCID 90495Di-tert-butyl dicarbonateHCID 118045455Tert-butyl 4-(3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate

생성물 2

HCID 13267551IminodicarbonsaureHCID 1317346144-(3-((Tert-butoxycarbonyl)amino)-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate

시약·촉매·용매 1

HCID 14284
4-(Dimethylamino)pyridine
촉매

실험 절차

To a solution of tert-butyl 4-(3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate (3 g, 7.78 mmol) in acetonitrile (130 mL) was added Boc2O (6.33 mL, 27.2 mmol) and DMAP (0.048 g, 0.389 mmol). The reaction mixture was stirred overnight at room temperature. After volatile materials were removed on rotavap under reduced pressure, the crude product was purified by flash chromatography eluting with 0-50% of EtOAc/heptane to provide imidodicarbonic acid, 4-(3-((tert-butoxycarbonyl)amino)-6-(4-oxocyclohexyl)pyrazin-2-yl)-2-fluorobenzoate, 1,3-bis(1,1-dimethylethyl) ester (4.34 g, 7.41 mmol, 95%). LCMS (m/z): 586.5 (MH+), 1.24 min; 1H NMR (500 MHz, CHLOROFORM-d) δ ppm 8.52-8.41 (m, 1H), 7.97 (t, J=7.7 Hz, 1H), 7.61-7.44 (m, 2H), 3.46-3.30 (m, 1H), 2.68-2.52 (m, 4H), 2.38 (dd, J=3.0, 13.7 Hz, 2H), 2.28-2.10 (m, 2H), 1.69-1.61 (m, 9H), 1.42-1.29 (m, 18H).

후처리

  1. customAfter volatile materials were removed on rotavap under reduced pressure
  2. customthe crude product was purified by flash chromatography
  3. washeluting with 0-50% of EtOAc/heptane

출처 및 근거

ORD 기록
ord-86e82dabe5a84bb0b2390972d3e42716
출처 데이터셋
uspto-grants-2016_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09242996B2

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