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[ CAS No. 879488-19-4 ]

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2D
Chemical Structure| 879488-19-4
Chemical Structure| 879488-19-4
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Product Details of [ 879488-19-4 ]

CAS No. :879488-19-4MDL No. :MFCD20327591
Formula : C7H12IN3 Boiling Point : 285.7±20.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :265.10Pubchem ID :64431198
Synonyms :

Computed Properties of [ 879488-19-4 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 879488-19-4 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 879488-19-4 ]

  • Upstream synthesis route of [ 879488-19-4 ]
  • Downstream synthetic route of [ 879488-19-4 ]

[ 879488-19-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1578246-28-2 ]
  • [ 124-40-3 ]
  • [ 879488-19-4 ]
YieldReaction ConditionsOperation in experiment
89% at 20℃; for 72 h; Preparation 62: 2-(4-iodo-1 H-pyrazol-1 -yl)-A/,A/-dimethylethanamine 2-(4-lodo-1 H-pyrazol-1 -yl)ethyl 4-methylbenzenesulfonate (Preparation 58) (1 .03 g, 2.63 mmol) was treated with dimethylamine in THF (2M, 10 ml_, 20.00 mmol) and stirred at room temperature for 3 days. Solvents were removed under reduced pressure and the residue partitioned between DCM and saturated aqueous NaHC03. The aqueous were extracted with DCM and the combined organic layers dried and concentrated. The residue was purified by silica gel column chromatography eluting with 0 to 1 0percent MeOH in DCM to give the title compound (616 mg, 89percent). 1 H NMR (500 MHz, CDCI3): δ 7.55 (d, J = 0.7 Hz, 1 H), 7.52 (d, J = 0.8 Hz, 1 H), 4.24 (t, J = 6.5 Hz, 2H), 2.74 (t, J = 6.5 Hz, 2H), 2.29 (s, 6H). LCMS (ESI) Rt = 0.59 minutes MS m/z 266 [M+H]+
Reference: [1] Patent: WO2014/37750, 2014, A1, . Location in patent: Paragraph 00156-00158
  • 2
  • [ 3469-69-0 ]
  • [ 4584-46-7 ]
  • [ 879488-19-4 ]
YieldReaction ConditionsOperation in experiment
32% With potassium carbonate In N,N-dimethyl-formamide for 24 h; (176a)
2-(4-Iodo-1H-pyrazol-1-yl)-N,N-dimethylethylamine
N,N-Dimethylformamide (15 mL) was added to a mixture of 4-iodopyrazole (0.97 g, 5.0 mmol), 2-dimethylaminoethyl chloride hydrochloride (1.4 g, 10 mmol), and potassium carbonate (2.8 g, 15 mmol).
The resulting mixture was stirred at 100°C for 24 hr.
The reaction solution was cooled to room temperature, and water was added thereto.
After extraction with ethyl acetate, the organic layer was dried with anhydrous sodium sulfate.
The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column chromatography (Yamazen, eluding solvent: methanol/ethyl acetate) to obtain 0.42 g (yield: 32percent) of the title compound as a brown oily material.
1H-NMR (400 MHz, CDCl3) δ ppm: 7.53 (1H, s), 7.50 (1H, s), 4.22 (2H, t, J = 6.3 Hz), 2.73 (2H, t, J = 6.3 Hz), 2.27 (6H, s).
Reference: [1] Patent: EP1798229, 2007, A1, . Location in patent: Page/Page column 159
[2] Patent: WO2014/162039, 2014, A1, . Location in patent: Page/Page column 32
  • 3
  • [ 1408334-75-7 ]
  • [ 879488-19-4 ]
Reference: [1] Patent: WO2014/37750, 2014, A1,
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