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Piperidine → 3-Bromobenzoic acid

HRID 468686
ノート
印刷プレビュー

反応式

HRID 468686 の反応式
N1CCCCC1.FC(F)OC1C=C(C=CC=1OC(F)F)C=O.C(CC(N[C:30]1[CH:38]=[CH:37][C:36]([Br:39])=[CH:35][C:31]=1[C:32]([OH:34])=[O:33])=O)(O)=O>C1(C)C=CC=CC=1>[Br:39][C:36]1[CH:37]=[CH:38][CH:30]=[C:31]([CH:35]=1)[C:32]([OH:34])=[O:33]
参加物実験手順後処理出典と根拠反応ノート

参加物

5

反応物 3

HCID 8082PiperidineHCID 145092693,4-Bis(difluoromethoxy)benzaldehydeHCID 593338562-[(Carboxyacetyl)amino]-5-bromobenzoic acid

生成物 1

HCID 114563-Bromobenzoic acid収率 107.1%

試薬・触媒・溶媒 1

HCID 1140Toluene溶媒

実験手順

Piperidine (100 μL, 1.01 mmol) was added to a suspension of 3,4-bis(difluoromethoxy)benzaldehyde (240 mg, 1.01 mmol) and 2-[(carboxyacetyl)amino]-5-bromobenzoic acid (277 mg, 0.92 mmol) in toluene (5.0 mL). The reaction flask was fitted with a Dean-Stark apparatus and heated to reflux for 30 min. The reaction was then cooled to rt and the resulting suspension was filtered and washed with toluene. The piperidinium salt was dissolved in MeOH (5 mL) and water (2 mL) and the solution was acidified with 50% aqueous AcOH. The crude product was collected by filtration and recrystallised from EtOH/water and filtered to afford (E)-2-[[3,4-bis(difluoromethoxy)phenyl)-1-oxo-2-propenyl]amino]-5-bromobenzoic acid (198 mg, 45%) as a colourless crystalline solid; mp 223-226° C.; δH (400 MHz, DMSO-d6) 6.96 (d, J=15.6 Hz, 1H, CH═CHCO), 7.26 (t, J=73 Hz, 1H, OCHF2), 7.27 (t, J=73 Hz, 1H, OCHF2), 7.38 (d, J5′,6′=8.0 Hz, 1H, H5′), 7.61 (d, J=15.6 Hz, 1H, CH═CHCO), 7.68 (dd, J5′,6′=8.0, J2′,6′=1.6 Hz, 1H, H6′), 7.78 (d, J2′,6′=1.6 Hz, 1H, H2′), 7.80 (dd, J3,4=9.2, J4,6=2.8 Hz, 1H, H4), 8.08 (d, J4,6=2.8 Hz, 1H, H6), 8.55 (d, J3,4=9.2 Hz, 1H, H3), 11.28 (s, 1H, NH); δC (100 MHz, DMSO-d6) 116.3 (t, J=259 Hz), 116.5 (t, J=259 Hz), 116.5, 119.3, 120.1, 120.8, 122.6, 123.5, 126.7, 132.7, 133.2, 136.4, 139.7, 139.8, 141.9, 142.8, 163.6, 168.0; HRMS (ESL) calculated for C18H12BrF4NO5 [M-H ]− 475.9751, found 475.9752; νmax 1102, 1152, 1509, 1595, 1673, 1694, 3128 cm−1.

後処理

  1. customThe reaction flask was fitted with a Dean-Stark apparatus
  2. temperatureheated
  3. temperatureto reflux for 30 min
  4. filtrationthe resulting suspension was filtered
  5. washwashed with toluene
  6. dissolutionThe piperidinium salt was dissolved in MeOH (5 mL)
  7. filtrationThe crude product was collected by filtration
  8. customrecrystallised from EtOH/water
  9. filtrationfiltered

出典と根拠

ORDレコード
ord-558924b471d247d085d7bb636d2b7dfa
出典データセット
uspto-grants-2014_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08624056B2

反応ノート

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