홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

1,2-Dichloroethane → 3-[(3,4-Dimethoxy-benzoylamino)-methyl]-benzoic acid methyl ester

HRID 418324
노트
인쇄 미리보기

반응식

HRID 418324 반응식
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][C:11]=1[O:12][CH3:13])[C:6]([OH:8])=O.C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C.[Cl-].[CH3:38][O:39][C:40]([C:42]1[CH:43]=[C:44]([CH:47]=[CH:48][CH:49]=1)[CH2:45][NH3+:46])=[O:41]>ClCCl.CN(C=O)C>[CH3:38][O:39][C:40](=[O:41])[C:42]1[CH:49]=[CH:48][CH:47]=[C:44]([CH2:45][NH:46][C:6](=[O:8])[C:5]2[CH:9]=[CH:10][C:11]([O:12][CH3:13])=[C:3]([O:2][CH3:1])[CH:4]=2)[CH:43]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 111,2-DichloroethaneHCID 7121Veratric AcidHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 16641214(3-Methoxycarbonylphenyl)methylazanium chloride

생성물 1

HCID 448177563-[(3,4-Dimethoxy-benzoylamino)-methyl]-benzoic acid methyl ester수율 103.2%

시약·촉매·용매 2

HCID 6228Dimethylformamide용매HCID 6344Dichloromethane용매

실험 절차

3,4-Dimethoxybenzoic acid (400.8 mg, 2.2 mmol), EDC (479 mg, 2.5 mmol) and HOBt (338 mg, 2.5 mmol) were combined in a reaction vial. DMF (2 mL) was added followed by Hunig's base (0.79 mL, 4.5 mmol). The resulting mixture was agitated for 1 hour. Subsequently, 3-methoxycarbonyl-benzyl-ammonium chloride (403.3 mg, 2 mmol) was added and the mixture was agitated 16 h. The reaction mixture was diluted with 10 mL dichloromethane, and the resulting mixture was washed with 1N HCl (2×10 mL), NaHCO3 (satd. aq., 2×10 mL), and brine (1×10 mL), dried, and the solvents were evaporated to give 3-[(3,4-dimethoxy-benzoylamino)-methyl]-benzoic acid methyl ester (680 mg) as an oil which was used without purification. The ester was then dissolved in a mixture of methanol (6 mL) and DMF (1 mL) and treated with Amberlyst® A26 (OH− form) (3730 mg, 5 mmol), and the resulting mixture was agitated for 36 h. The resin was then filtered and washed with 2×4 mL methanol, 1×4 mL DMF and 2×4 mL methanol. The product acid was eluted with a solution of 20% formic acid in methanol. The eluant solvents were evaporated, and the resulting solid was triturated in diethylether. 3-[(3,4-dimethoxy-benzoylamino)-methyl]-benzoic acid was isolated by filtration (386 mg, 61%-2 steps) and carried forward. This intermediate (80 mg, 0.254 mmol) was combined with EDC (57.5 mg, 0.3 mmol) and HOBt (40.5 mg, 0.3 mmol) in a reaction vial, and N-methyl morpholine (0.034 mL, 0.3 mmol) was added. The resulting mixture was agitated for 30 min, after which time, 3-(2-amino-ethyl)-piperidine-1-carboxylic acid tert-butyl ester (64 mg, 0.28 mmol) was added and the resulting mixture was agitated overnight. The reaction mixture was diluted with 3 mL dichloromethane, and the resulting mixture was washed with 1N HCl (2×1 mL), NaHCO3 (satd. aq., 2×1 mL), and brine (1×1 mL), dried, and the solvents were evaporated to 140 mg of the intermediate, 3-(2-{3-[(3,4-dimethoxy-benzoylamino)-methyl]-benzoylamino}-ethyl)-piperidine-1-carboxylic acid tert-butyl ester, which was redissolved in dichloromethane (2 mL). SCX (681 mg, 0.6 mmol) was added and the resulting mixture was agitated overnight. The reaction mixture was filtered and the solids were washed with dichloromethane (2×2 mL) and methanol (2×2 mL). The product was eluted with NH3 in methanol (7N, 3×1 mL). The solvents were evaporated to provide 80 mg (74.3%-2 steps) of the title compound, MS analysis electrospray, 426 (M+H).

후처리

  1. stirringthe mixture was agitated 16 h
  2. washthe resulting mixture was washed with 1N HCl (2×10 mL), NaHCO3 (satd. aq., 2×10 mL), and brine (1×10 mL)
  3. customdried
  4. customthe solvents were evaporated

출처 및 근거

ORD 기록
ord-5ad34635f4874236982f9ead8b5b9a65
출처 데이터셋
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08093266B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트