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Hydrochloric Acid → HCID 178478760, compound

HRID 424530
Notes
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Reaction equation

HRID 424530 reaction equation
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](=[NH:32])[NH:7][C:8]1[CH:9]=[CH:10][C:11]2[N:16]([CH2:17][CH2:18][N:19]3[CH2:23][CH2:22][CH2:21][C@H:20]3[C:24]([O:26]C(C)(C)C)=[O:25])[CH2:15][CH2:14][S:13][C:12]=2[CH:31]=1.C1(OC)C=CC=CC=1.FC(F)(F)C(O)=O.[ClH:48].O1CCOCC1>C(Cl)Cl.CCOCC>[ClH:48].[ClH:48].[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](=[NH:32])[NH:7][C:8]1[CH:9]=[CH:10][C:11]2[N:16]([CH2:17][CH2:18][N:19]3[CH2:23][CH2:22][CH2:21][C@H:20]3[C:24]([OH:26])=[O:25])[CH2:15][CH2:14][S:13][C:12]=2[CH:31]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

8

Reactant 5

HCID 313Hydrochloric Acid2×HCID 6422Trifluoroacetic acidHCID 7519AnisoleHCID 312751,4-DioxaneHCID 178451172HCID 178451172, compound

Product 1

HCID 178478760HCID 178478760, compoundYield 97%

Reagents, catalysts & solvents 2

HCID 3283Diethyl EtherSolventHCID 6344DichloromethaneSolvent

Conditions

Temperature
0 °C

Procedure

A solution of (S)-tert-butyl 1-(2-(7-(thiophene-2-carboximidamido)-2H-benzo[b][1,4]thiazin-4(3H)-yl)ethyl)pyrrolidine-2-carboxylate (200 mg, 0.423 mmol) in CH2Cl2 (5 mL) was treated with anisole (0.092 mL, 0.846 mmol). The reaction was cooled to 0° C., and trifluoroacetic acid (2.76 mL, 25.4 mmol) was then added. The mixture was stirred at 0° C. for 2 hours then concentrated to dryness. To this residue was added 4M HCl in dioxane (3.17 mL, 12.69 mmol), and the resulting suspension was stirred for 20 minutes. This mixture was diluted with Et2O (10 mL) and stirred for 1 hour. The solid was filtered, washed with Et2O (10 mL), and then dried under reduced pressure. The solid was dissolved in 3N HCl (4.0 mL, 12.00 mmol) and heated at 50° C. for 1 hour. The yellow solution was concentrated and dried under reduced pressure to give compound 18 as yellow solid (200 mg, 97%). 1H-NMR (CD3OD) δ 7.98-7.94 (m, 2H), 7.28 (dd, J=4.2, 4.8 Hz, 1H), 7.05-7.01 (m, 2H), 6.92 (d, J=8.7 Hz, 1H), 4.42 (dd, J=7.8, 9.0 Hz, 1H), 3.85-3.56 (m, 6H), 3.48-3.29 (m, 2H), 3.13-3.03 (m, 2H), 2.62-2.47 (m, 1H), 2.26-2.10 (m, 2H), 2.08-1.92 (m, 1H); ESI-MS (m/z, %): 417 (MH+, free base, 100); ESI-HRMS calculated for C20H25N4O2S2 (MH+, free base): 417.1419, observed: 417.1399; HPLC purity: 99.5% a/a; Optical Rotation: 25[α]589=−27.0°, c=0.52 in MeOH.

Workup

  1. concentrationthen concentrated to dryness
  2. stirringthe resulting suspension was stirred for 20 minutes
  3. stirringstirred for 1 hour
  4. filtrationThe solid was filtered
  5. washwashed with Et2O (10 mL)
  6. customdried under reduced pressure
  7. temperatureheated at 50° C. for 1 hour
  8. concentrationThe yellow solution was concentrated
  9. customdried under reduced pressure

Sources & evidence

ORD record
ord-cc7c73b139424bcf8811886aeb34ae1b
Source dataset
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08106043B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes