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[ CAS No. 1198103-43-3 ]

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2D
Chemical Structure| 1198103-43-3
Chemical Structure| 1198103-43-3
Structure of 1198103-43-3 *Storage: {[proInfo.prStorage]}

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Product Details of [ 1198103-43-3 ]

CAS No. :1198103-43-3MDL No. :MFCD18259135
Formula : C7H8F2N2O Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :174.15Pubchem ID :69007380
Synonyms :

Computed Properties of [ 1198103-43-3 ]

TPSA : 48.1 H-Bond Acceptor Count : 5
XLogP3 : 1 H-Bond Donor Count : 1
SP3 : 0.29 Rotatable Bond Count : 3

Safety of [ 1198103-43-3 ]

Signal Word:DangerClass:8
Precautionary Statements:P280-P305+P351+P338-P310UN#:2735
Hazard Statements:H314-H318Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1198103-43-3 ]

  • Upstream synthesis route of [ 1198103-43-3 ]
  • Downstream synthetic route of [ 1198103-43-3 ]

[ 1198103-43-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1198103-42-2 ]
  • [ 1198103-43-3 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogen In methanol at 16 - 25℃; for 20 h; Raney/Nickel (150 mg) was added to a solution of 6-(difluoromethoxy)nicotinonitrile(0.541 g, 3.18 mmol) in methanol (20 mL, saturated with ammonia). The mixture was hydrogenated (45 psi) at room temperature for 20 hours then filtered through a short bed of celite and concentrated in vacuo. The crude amine was purified by silica gel column chromatography using dichloromethane : methanol = 90:10 as eluent giving the title compound as pale yellow oil, 440 mg (80 percent).1H NMR (400 MHz, CDCl3) δ (ppm) 8.12 (d, IH) 7.73 (dd, 1 H) 7.45 (t, 1 H) 6.88 (d, 1 H) 3.88 (s, 2 H) (NH2 not shown). 19F NMR (400 MHz, CDCl3) δ (ppm) -88.98 and -89.17.MS (ESI) m/z 175 [M+H].
Reference: [1] Patent: WO2009/145720, 2009, A1, . Location in patent: Page/Page column 29
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 15, p. 6866 - 6880
Historical Records

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