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Ammonia → HCID 178484230, compound

HRID 1917181
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Reaction equation

HRID 1917181 reaction equation
[NH2:1][C:2]1[CH:3]=[CH:4][C:5]2[N:10]([CH2:11][CH2:12][N:13]([CH3:22])[CH2:14][C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:9][CH2:8][S:7][C:6]=2[CH:23]=1.I.[S:25]1[CH:29]=[CH:28][CH:27]=[C:26]1[C:30](SC)=[NH:31].N>CCO.C(Cl)Cl.CO>[CH3:22][N:13]([CH2:12][CH2:11][N:10]1[CH2:9][CH2:8][S:7][C:6]2[CH:23]=[C:2]([NH:1][C:30]([C:26]3[S:25][CH:29]=[CH:28][CH:27]=3)=[NH:31])[CH:3]=[CH:4][C:5]1=2)[CH2:14][C:15]([O:17][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:16]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 3

HCID 222AmmoniaHCID 59144141tert-Butyl 2-((2-(7-amino-2H-benzo[b][1,4]thiazin-4(3H)-yl)ethyl)(methyl)amino)acetateHCID 66704664Methyl thiophene-2-carbimidothioate hydroiodide

Product 1

HCID 178484230HCID 178484230, compoundYield 37.3%

Reagents, catalysts & solvents 3

HCID 702EthanolSolvent
HCID 887
Methanol
Solvent
2×
HCID 6344DichloromethaneSolvent3×

Procedure

To a solution of tert-butyl 2-((2-(7-amino-2H-benzo[b][1,4]thiazin-4(3H)-yl)ethyl)(methyl)amino)acetate (850 mg, 2.52 mmol) in EtOH (25 mL) was added methyl thiophene-2-carbimidothioate hydroiodide (1.43 g, 5.04 mmol). The resulting suspension was stirred at room temperature for 17 hours (overnight). At this time, the suspension was diluted with 20 mL CH2Cl2 to give a dark yellow solution. Argon was then bubbled through this solution for 30 minutes. The solution was transferred to a separatory funnel containing saturated sodium bicarbonate solution (50 mL) and CH2Cl2 (100 mL) then extracted. After extraction, the organic layer was separated, dried (Na2SO4), filtered, and concentrated to give a dark residue. This residue was subjected to flash chromatography on silica gel using 2:98 MeOH:CH2Cl2 followed by 2.5:97.5 (2M NH3 in MeOH):CH2Cl2 to give a yellow-green residue (420 mg, 37.3%). Some impure fractions were collected (˜340 mg). 1H-NMR (CDCl3) δ 7.43-7.35 (m, 2H), 7.06 (pseudo t, J=4.8 Hz, 1H), 7.71 (brd, J=8.1 Hz, 2H), 6.65 (dd, J=1.8, 8.4 Hz, 1H), 4.91 (brs, 2H), 3.66-3.58 (m, 2H), 3.43 (t, J=7.2 Hz, 2H), 3.21 (s, 2H), 3.07-2.99 (m, 2H), 2.74 (t, J=7.5 Hz, 2H), 2.45 (s, 3H), 1.47 (s, 9H); ESI-MS (m/z, %): 447 (MH+, 100), 391 (50); HPLC purity: 99.7% a/a.

Workup

  1. customto give a dark yellow solution
  2. customArgon was then bubbled through this solution for 30 minutes
  3. customThe solution was transferred to a separatory funnel
  4. additioncontaining saturated sodium bicarbonate solution (50 mL) and CH2Cl2 (100 mL)
  5. extractionthen extracted
  6. extractionAfter extraction
  7. customthe organic layer was separated
  8. dry with materialdried (Na2SO4)
  9. filtrationfiltered
  10. concentrationconcentrated
  11. customto give a dark residue

Sources & evidence

ORD record
ord-d304bdbde1104b1c846deeb1626a38c7
Source dataset
uspto-grants-2013_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08618286B2

Reaction notes

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