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Aniline → 1-{4-[(Benzyl-methyl-amino)-methyl]-2-methoxy-phenyl}-3-(5-methyl-pyrazin-2-yl)-urea

HRID 1830781
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HRID 1830781 반응식
C(O[C:6](=O)[N:7]([CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)[CH2:8][C:9]1[CH:14]=[CH:13][C:12]([N+:15]([O-])=O)=[C:11]([O:18][CH3:19])[CH:10]=1)(C)(C)C.[NH2:28][C:29]1C=CC=CC=1.C[C:36]1[N:37]=[CH:38][C:39]([C:42](O)=O)=[N:40][CH:41]=1.C(N(CC)CC)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:59])C=CC=CC=1>C1(C)C=CC=CC=1.CCOC(C)=O>[CH2:20]([N:7]([CH2:8][C:9]1[CH:14]=[CH:13][C:12]([NH:15][C:29]([NH:28][C:36]2[CH:41]=[N:40][C:39]([CH3:42])=[CH:38][N:37]=2)=[O:59])=[C:11]([O:18][CH3:19])[CH:10]=1)[CH3:6])[C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 6115Aniline3회HCID 8471TriethylamineHCID 1228315-Methyl-2-pyrazinecarboxylic acidHCID 199401P,P-Diphenylphosphinic azideHCID 67256007Benzyl-(3-methoxy-4-nitro-benzyl)-carbamic acid tert-butyl ester

생성물 1

HCID 22046513
1-{4-[(Benzyl-methyl-amino)-methyl]-2-methoxy-phenyl}-3-(5-methyl-pyrazin-2-yl)-urea

시약·촉매·용매 2

HCID 1140Toluene용매2회HCID 8857Ethyl Acetate용매

실험 절차

Benzyl-(3-methoxy-4-nitro-benzyl)-carbamic acid tert-butyl ester was reduced to the corresponding aniline according to the general hydrogenation procedure detailed above for compound 336. The crude aniline was used in the coupling step as follows: A solution of 5-methylpyrazine-2-carboxylic acid (34.5 mg, 0.25 mmol) and added triethylamine (28 mg, 0.275 mmol) in 5 mL of anhydrous toluene was stirred at room temperature until the solid dissolved. Diphenylphosphoryl azide (62 mg, 0.225 mmol) was added and the solution heated to 90° C. for 20 min. The reaction pot was then transferred to a 60° C. oil bath, and the aniline (0.25 mmol) was added as a solution in 2 mL toluene. After stirring for 4.5 hr at 60° C., the mixture was cooled to room temperature, diluted with EtOAc, washed with sat'd NaHCO3, then brine. The organic phase was dried over MgSO4, filtered and concentrated. The resulting residue was purified by preparative TLC, eluting with 5% MeOH in CH2Cl2, to give the desired urea. The Boc group was removed by treatment of the Boc protected amine in 15 mL of CH2Cl2 with 3 mL TFA and stirring at room temperature for 3h. The mixture was diluted with EtOAc (50 mL), washed with 20 mL of sat'd NaHCO3 followed by 20 mL of brine. The organic phase was then dried over MgSO4, filtered and concentrated to give the free amine 1H NMR (400 MHz, d6-DMSO): δ11.35 (s, 1H), 9.68 (s, 1H), 8.41 (s, 1H), 8.28 (d, J=8.21 Hz, 1H), 8.06 (s, 1H, 7.36 (s, 6H), 6.96 (s, 1H), 6.94 (d, J=8.21 Hz, 1H), 3.95 (s, 3H), 3.84 (s, 2H), 3.81 (s, 2H), 2.52 (s, 3H), 2.13 (s, 1H). MS APCI-pos, M+1=377.9

후처리

  1. dissolutiondissolved
  2. temperaturethe solution heated to 90° C. for 20 min
  3. customThe reaction
  4. custompot was then transferred to a 60° C.
  5. stirringAfter stirring for 4.5 hr at 60° C.
  6. temperaturethe mixture was cooled to room temperature
  7. washwashed with sat'd NaHCO3
  8. dry with materialThe organic phase was dried over MgSO4
  9. filtrationfiltered
  10. concentrationconcentrated
  11. customThe resulting residue was purified by preparative TLC
  12. washeluting with 5% MeOH in CH2Cl2

출처 및 근거

ORD 기록
ord-d98b7a5749ae4ce9a434760dc1f71621
출처 데이터셋
uspto-grants-2006_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07067506B2

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