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Triethylamine → (5-Chloro-2,4-dihydroxy-phenyl)[5-(4-methyl-piperazin-1-yl)-1,3-dihydro-isoindol-2-yl]-methanone

HRID 2355757
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HRID 2355757 반응식
[Cl:1][C:2]1[C:3]([OH:12])=[CH:4][C:5]([OH:11])=[C:6]([CH:10]=1)[C:7]([OH:9])=O.Cl.CN(C)CCCN=C=NCC.C1C=CC2N(O)N=NC=2C=1.[CH3:35][N:36]1[CH2:41][CH2:40][N:39]([C:42]2[CH:43]=[C:44]3[C:48](=[CH:49][CH:50]=2)[CH2:47][NH:46][CH2:45]3)[CH2:38][CH2:37]1.C(N(CC)CC)C>CN(C=O)C>[Cl:1][C:2]1[C:3]([OH:12])=[CH:4][C:5]([OH:11])=[C:6]([C:7]([N:46]2[CH2:45][C:44]3[C:48](=[CH:49][CH:50]=[C:42]([N:39]4[CH2:38][CH2:37][N:36]([CH3:35])[CH2:41][CH2:40]4)[CH:43]=3)[CH2:47]2)=[O:9])[CH:10]=1
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반응물 5

HCID 8471TriethylamineHCID 757711-HydroxybenzotriazoleHCID 105728Benzoic acid, 5-chloro-2,4-dihydroxy-HCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochlorideHCID 592631015-(4-methyl-piperazin-1-yl)-2,3-dihydro-1H-isoindole

생성물 1

HCID 11955816
(5-Chloro-2,4-dihydroxy-phenyl)[5-(4-methyl-piperazin-1-yl)-1,3-dihydro-isoindol-2-yl]-methanone

시약·촉매·용매 1

HCID 6228Dimethylformamide용매

실험 절차

A solution of 5-chloro-2,4-dihydroxy-benzoic acid (176 mg, 0.93 mmol) in DMF (5 mL) was treated with 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (179 mg, 0.93 mmol) then HOBt (126 mg, 0.93 mmol). After 45 min, the solution of the activated acid was added to a mixture 5-(4-methyl-piperazin-1-yl)-2,3-dihydro-1H-isoindole dhihydrochloride (290 mg, 0.78 mmol) and triethylamine (0.28 mL, 2 mmol) then the mixture was stirred at r.t. for 3 h. The solvent was removed in vacuo then the residue was partitioned between ethyl acetate and water (×3). Each extract washed with saturated sodium bicarbonate solution and brine then dried (MgSO4), combined and concentrated. Some insoluble material remained and this was dissolved in 1N hydrochloric acid and methanol then combined with the organic extracts. The pH was adjusted to 14 with solid sodium hydroxide and the mixture allowed to stand overnight. The pH was adjusted to 7 with 1N hydrochloric acid and the resulting precipitate was filtered off then subjected to purification by preparative HPLC to afford the title compound as a red solid. This was converted to its hydrochloride salt by treatment with 4M HCl in dioxane, concentration in vacuo and trituration with ether which gave a brown solid (91 mg, 27%). 1H NMR (DMSO-d6) 11.10 (1H, br.s), 10.50 (1H, br.s), 7.26-7.15 (2H, m), 7.02-6.93 (2H, m), 6.69 (1H, s), 4.72-4.61 (4H, m), 3.78-3.72 (2H, m), 3.45 (2H, br.s), 3.12 (4H, br.s), 2.78 (3H, s). MS: [M+H]+ 386/388.

후처리

  1. customThe solvent was removed in vacuo
  2. customthe residue was partitioned between ethyl acetate and water (×3)
  3. washEach extract washed with saturated sodium bicarbonate solution and brine
  4. dry with materialthen dried (MgSO4)
  5. concentrationconcentrated
  6. dissolutionthis was dissolved in 1N hydrochloric acid
  7. waitto stand overnight
  8. filtrationthe resulting precipitate was filtered off
  9. customthen subjected to purification by preparative HPLC

출처 및 근거

ORD 기록
ord-a4efd7652ff74d478c434e72692e465e
출처 데이터셋
uspto-grants-2010_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07754725B2

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