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Hydroxylamine → 2-Methyl-1-(propylamino)propan-2-ol

HRID 2275701
Notes
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Reaction equation

HRID 2275701 reaction equation
C(OC(N[C:9]1[CH2:10][C:11](C(O)=O)=[CH:12][C:13]2[CH:19]=CC(C3C=CC(C(N4CCCC4)=O)=CC=3)=C[C:14]=2[N:15]=1)=O)(C)(C)C.NO.[CH2:38]([NH:41][C:42]([C:44]1=[CH:45][C:46]2[CH:62]=[CH:61][C:60]([C:63]3[CH:68]=[CH:67][C:66]([C:69]([N:71]4[CH2:75][CH2:74][CH2:73][CH2:72]4)=[O:70])=[CH:65][CH:64]=3)=[CH:59][C:47]=2[N:48]=[C:49]([NH:51][C:52](=[O:58])[O:53][C:54]([CH3:57])([CH3:56])[CH3:55])[CH2:50]1)=[O:43])[CH2:39][CH3:40].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.C(N(CC)CC)C.C(N)CC>CN(C=O)C.CCOC(C)=O>[CH3:12][C:13]([OH:43])([CH3:19])[CH2:14][NH:15][CH2:9][CH2:10][CH3:11].[CH2:38]([NH:41][C:42]([C:44]1=[CH:45][C:46]2[CH:62]=[CH:61][C:60]([C:63]3[CH:68]=[CH:67][C:66]([C:69]([N:71]4[CH2:75][CH2:74][CH2:73][CH2:72]4)=[O:70])=[CH:65][CH:64]=3)=[CH:59][C:47]=2[N:48]=[C:49]([NH:51][C:52](=[O:58])[O:53][C:54]([CH3:57])([CH3:55])[CH3:56])[CH2:50]1)=[O:43])[CH2:39][CH3:40]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

11

Reactant 7

HCID 787HydroxylamineHCID 7852PropylamineHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 66960164(1E,4E)-2-(tert-butoxycarbonylamino)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxylic acid2×
HCID 86652677
tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate

Product 2

HCID 392350302-Methyl-1-(propylamino)propan-2-olHCID 86652677tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate

Reagents, catalysts & solvents 2

HCID 6228DimethylformamideSolventHCID 8857Ethyl AcetateSolvent

Procedure

The following example, 116, was prepared by these procedures using (1E,4E)-2-(tert-butoxycarbonylamino)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxylic acid and the appropriate amines (2-methyl-1-(propylamino)propan-2-ol was prepared by the procedure reported in J. Am. Chem. Soc. 1939, 61, 3562) or the hydroxylamine. Preparation of tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate: A mixture of (1E,4E)-2-(tert-butoxycarbonylamino)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxylic acid (200 mg, 0.42 mmol), HOBt (114 mg, 0.84 mmol), and EDCI (161 mg, 0.84 mmol) in DMF (5 mL) was stirred for 1 h at room temperature. To this mixture was added triethylamine (0.12 mL, 0.84 mmol) and propan-1-amine (0.043 mL, 0.53 mmol) at room temperature. The resulting solution was stirred for additional 2 h. The reaction mixture was diluted with EtOAc (5 mL) and washed with saturated aq NH4Cl. The aqueous layer was separated and extracted with EtOAc (3×5 mL). The combined organic layers were washed with brine (5 mL), saturated aq NaHCO3 (5 mL), and brine (5 mL). The organic layer was dried over MgSO4, filtered, and concentrated under reduced pressure to give the crude tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate that was used directly without further purification. Preparation of (1E,4E)-2-amino-N-propyl-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepine-4-carboxamide: To a solution of tert-butyl (1E,4E)-4-(propylcarbamoyl)-8-(4-(pyrrolidine-1-carbonyl)phenyl)-3H-benzo[b]azepin-2-ylcarbamate (450 mg, 0.87 mmol) in CH2Cl2 (5 mL) was added 2,2,2-trifluoroacetic acid (1.36 mL, 17.4 mmol) at 0° C. The reaction mixture was warmed to room temperature and stirred for 2 h. The reaction mixture was concentrated under reduced pressure to give the crude material that was diluted with CH2Cl2 (10 mL) and saturated aq NaHCO3 (15 mL) again. The resulting mixture was stirred for 30 min at room temperature. The aqueous layer was separated and extracted with CH2Cl2 (1×10 mL). The combined organic layers were washed with saturated aq NaHCO3 (2×10 mL) and brine (1×10 mL), dried over MgSO4, filtered, and concentrated under reduced pressure to give the crude material again that was purified by silica gel flash column chromatography (1 to 5% MeOH in CH2Cl2, gradient).

Workup

  1. stirringThe resulting solution was stirred for additional 2 h
  2. washwashed with saturated aq NH4Cl
  3. customThe aqueous layer was separated
  4. extractionextracted with EtOAc (3×5 mL)
  5. washThe combined organic layers were washed with brine (5 mL), saturated aq NaHCO3 (5 mL), and brine (5 mL)
  6. dry with materialThe organic layer was dried over MgSO4
  7. filtrationfiltered
  8. concentrationconcentrated under reduced pressure

Sources & evidence

ORD record
ord-4904ff8743fb47679e5bd7b6e24fca8c
Source dataset
uspto-grants-2015_09
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09126940B2

Reaction notes

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