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1,2-Dichloroethane → N-[2-Amino-5-(2-thienyl)phenyl]-4-[(3-methyl-3-oxido-2,4-dioxa-9-aza-3-phosphaspiro[5.5]undec-9-yl)carbonyl]benzamide

HRID 1013497
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HRID 1013497 반응식
C(OC([NH:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[S:16][CH:17]=[CH:18][CH:19]=2)=[CH:11][C:10]=1[NH:20][C:21]([C:23]1[CH:31]=[CH:30][C:26]([C:27](O)=[O:28])=[CH:25][CH:24]=1)=[O:22])=O)(C)(C)C.Cl.[CH3:33][P:34]1(=[O:45])[O:39][CH2:38][C:37]2([CH2:44][CH2:43][NH:42][CH2:41][CH2:40]2)[CH2:36][O:35]1.C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C>CN(C=O)C.C([O-])(O)=O.[Na+]>[NH2:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[S:16][CH:17]=[CH:18][CH:19]=2)=[CH:11][C:10]=1[NH:20][C:21](=[O:22])[C:23]1[CH:31]=[CH:30][C:26]([C:27]([N:42]2[CH2:43][CH2:44][C:37]3([CH2:36][O:35][P:34]([CH3:33])(=[O:45])[O:39][CH2:38]3)[CH2:40][CH2:41]2)=[O:28])=[CH:25][CH:24]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 111,2-DichloroethaneHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 579259154-({[2-[(tert-Butoxycarbonyl)amino]-5-(2-thienyl)phenyl]amino}carbonyl)benzoic acidHCID 86635273HCID 86635273, 화합물

생성물 1

HCID 57925848
N-[2-Amino-5-(2-thienyl)phenyl]-4-[(3-methyl-3-oxido-2,4-dioxa-9-aza-3-phosphaspiro[5.5]undec-9-yl)carbonyl]benzamide

시약·촉매·용매 2

HCID 6228Dimethylformamide용매HCID 516892Sodium Bicarbonate용매

실험 절차

4-({[2-[(tert-Butoxycarbonyl)amino]-5-(2-thienyl)phenyl]amino}carbonyl)-benzoic acid (150 mg, 0.34 mmol), 3-methyl-2,4-dioxa-9-aza-3-phosphaspiro[5.5]undecane 3-oxide hydrochloride (99 mg, 0.41 mmol), EDC (131 mg, 0.68 mmol), HOBT (105 mg, 0.68 mmol), and DIEA (119 μL, 0.68 mmol) were combined in DMF (4 mL) and stirred at room temperature for 18 h. The solution was diluted with saturated NaHCO3 and extracted with EtOAc (2×). The combined organic extracts were washed with brine, dried (MgSO4), and evaporated. Purification of the crude by flash chromatography (0-10% MeOH/CH2Cl2) afforded the desired product as a yellow solid. The solid was dissolved in a mixture of CH2Cl2 (4 mL) and TFA (1 mL) and stirred at room temperature for 2 h. The solution was diluted with 1,2-DCE and evaporated. The crude was taken up in EtOAc, washed with saturated NaHCO3 and brine, dried (MgSO4), and evaporated. The residue was dissolved in a minimum amount of MeOH, diluted with EtOAc, concentrated to approximately half-volume, and filtered to isolate the desired product as a colorless solid. 1H NMR (DMSO-d6, 600 MHz) δ 9.80 (s, 1H), 8.04 (d, J=7.3 Hz, 2H), 7.50 (d, J=6.4 Hz, 2H), 7.45 (s, 1H), 7.33 (d, J=4.9 Hz, 1H), 7.28 (d, J=8.1 Hz, 1H), 7.22 (bs, 1H), 7.03 (t, J=3.9 Hz, 1H), 6.79 (d, J=8.3 Hz, 1H), 5.17 (s, 2H), 4.29-4.09 (m, 4H), 3.72-3.56 (m, 2H), 3.39-3.23 (m, 2H), 1.77-1.60 (m, 2H), 1.58-1.51 (m, 3H), 1.51-1.36 (m, 2H). MS: cal'd 526 (MH+), exp 526 (MH+).

후처리

  1. extractionextracted with EtOAc (2×)
  2. washThe combined organic extracts were washed with brine
  3. dry with materialdried (MgSO4)
  4. customevaporated
  5. customPurification of the crude by flash chromatography (0-10% MeOH/CH2Cl2)

출처 및 근거

ORD 기록
ord-a7de85644fb54587902ade71389aa8e5
출처 데이터셋
uspto-grants-2011_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07981874B2

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