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Hydrochloric Acid → HCID 178467323, compound

HRID 1969358
Notes
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Reaction equation

HRID 1969358 reaction equation
C[O-].[Na+].C(O[C:7](=[O:19])[CH:8]([O:16][CH2:17][CH3:18])[C:9](=O)[C:10]([O:12][CH2:13]C)=[O:11])C.Cl.[Cl:21][C:22]1[CH:30]=[CH:29][C:25]([C:26]([NH2:28])=[NH:27])=[C:24]([F:31])[C:23]=1[O:32][CH3:33].Cl>CO>[CH3:13][O:12][C:10]([C:9]1[C:8]([O:16][CH2:17][CH3:18])=[C:7]([OH:19])[N:27]=[C:26]([C:25]2[CH:29]=[CH:30][C:22]([Cl:21])=[C:23]([O:32][CH3:33])[C:24]=2[F:31])[N:28]=1)=[O:11]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 4

HCID 313Hydrochloric AcidHCID 10942334Sodium MethoxideHCID 111389942-Ethoxy-3-oxo-succinic acid diethyl esterHCID 670174564-Chloro-2-fluoro-3-methoxybenzamidine hydrochloride

Product 1

HCID 178467323HCID 178467323, compoundYield 8%

Reagents, catalysts & solvents 1

HCID 887
Methanol
Solvent

Conditions

Temperature
0 °C

Procedure

Sodium methoxide (12 mL, 62.74 mmol) was added dropwise to a solution of 2-ethoxy-3-oxo-succinic acid diethyl ester (9.7 g of 75% purity, 31.37 mol), 4-chloro-2-fluoro-3-methoxybenzamidine hydrochloride (5 g, 20.91 mol) and MeOH (24 mL). The reaction was allowed to stir for 1 hour. The reaction was cooled to 0° C. and 1 N HCl was added to acidify the reaction. The reaction was extracted with ethyl acetate thrice. The organic extracts were combined, washed with brine, dried, filtered and concentrated. The product was purified by flash chromatography on silica gel (0-50% EtOAc/hexane) the recrystallized from dichloromethane/hexane to give a white solid (623 mg, 8% yield): mp 173-175° C.: 1H NMR (CDCl3) δ 11.28 (br s, 1H), 7.78 (dd, 1H), 7.31 (dd, 1H), 4.35 (q, 2H), 4.02 (s, 3H), 3.98 (s, 3H), 1.38 (t, 3H).

Workup

  1. customthe reaction
  2. extractionThe reaction was extracted with ethyl acetate thrice
  3. washwashed with brine
  4. customdried
  5. filtrationfiltered
  6. concentrationconcentrated
  7. customThe product was purified by flash chromatography on silica gel (0-50% EtOAc/hexane) the
  8. customrecrystallized from dichloromethane/hexane

Sources & evidence

ORD record
ord-3d16129ab88648acb3f2f5488311c982
Source dataset
uspto-grants-2013_04
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08426591B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes