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tert-Butyl carbamate → N-[5-amino-4-methoxy-2-(4-methyl-1-piperazinyl)phenyl]carbamic acid 1,1-dimethylethyl ester

HRID 322
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HRID 322 반응식
CC(C)(C)OC(N)=O.COc1cc(N2CCN(C)CC2)c(Br)cc1N>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C([O-])[O-].[Cs+].[Cs+].[Pd]>COc1cc(N2CCN(C)CC2)c(NC(=O)OC(C)(C)C)cc1N
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참가 물질

7

반응물 2

HCID 77922tert-Butyl carbamateHCID 682907385-Bromo-2-methoxy-4-(4-methyl-piperazin-1-yl)-phenylamine

생성물 1

HCID 89182828N-[5-amino-4-methoxy-2-(4-methyl-1-piperazinyl)phenyl]carbamic acid 1,1-dimethylethyl ester수율 0%

시약·촉매·용매 4

HCID 10796Cesium carbonate시약
HCID 636044
1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
촉매
HCID 4144353Palladium (II) acetate촉매
HCID 312751,4-Dioxane용매

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온도
120 °C

실험 절차

To a suspension of 5-bromo-2-methoxy-4-(4-methylpiperazin-1-yl)aniline (50 mg, 0.17 mmol) in dioxane (4 mL) was added tert-butyl carbamate (24.39 mg, 0.21 mmol), cesium carbonate (81 mg, 0.25 mmol) and 9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene (19.27 mg, 0.03 mmol). The resulting suspension was degassed and Palladium(II) acetate (3.74 mg, 0.02 mmol) was added. The mixture was degassed and stirred at 120 °C for 2 hours in the CEM microwave, then allowed to cool to ambient temperature. The reaction was incomplete so further cesium carbonate (81 mg, 0.25 mmol), 9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene (19.27 mg, 0.03 mmol) and diacetoxyzinc (30.6 mg, 0.17 mmol) were added and the mixture was degassed. Further Palladium(II) acetate (3.74 mg, 0.02 mmol) was added, and the mixture was degassed and stirred at 130 °C for 1 hour in the CEM microwave, then allowed to cool to amibient temperature. TLC (10% MeOH in DCM + 1% cNH3 (aq)) suggests bromo SM has been consumed but no evidence of desired product having been formed. UPLC shows only oxidised xantphos. Reaction stopped

출처 및 근거

ORD 기록
ord-4ae237ba7d264026afd182c3af660100
출처 데이터셋
750 AstraZeneca ELN dataset
원본 링크
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