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4-(4-?????????)-3-(????????)???

4-(4-?????????)-3-(????????)???
4-(4-?????????)-3-(????????)??? ??? ???
?? ??:
694499-26-8
???:
4-(4-?????????)-3-(????????)???
???(??):
4-(4-?????????)-3-(????????)???
???:
4-(4-Methylpiperazinomethyl)-3-(trifluoromethyl)aniline
???(??):
PON50;SW-53;SWF-53;AP24592;RMA-315;Ponatinib int2;Ponatinib Impurity 3;Pralsetinib Impurity 1;Intermediate of Ponatinib;4-(4-Methylpiperazinomethyl)-3-
CBNumber:
CB92520701
???:
C13H18F3N3
??? ??:
273.3
MOL ??:
694499-26-8.mol

4-(4-?????????)-3-(????????)??? ??

?? ?
329.1±42.0 °C(Predicted)
??
1.227
?? ??
under inert gas (nitrogen or Argon) at 2–8 °C
?? ?? (pKa)
7.55±0.10(Predicted)
??? ??
Solid
??
Light yellow to yellow
InChI
InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
InChIKey
ZMWAZMYBMAAMAW-UHFFFAOYSA-N
SMILES
C1(N)=CC=C(CN2CCN(C)CC2)C(C(F)(F)F)=C1
??
  • ?? ? ?? ??
  • ?? ? ???? ?? (GHS)
HS ?? 2933599590
????(GHS): Exclamation Mark (GHS07)
?? ?: Warning
??·?? ??:
?? ??·?? ?? ?? ?? ?? ?? ? ?? ?? P- ??
H315 ??? ??? ??? ????? ?? ????? ?? 2 ?? P264, P280, P302+P352, P321,P332+P313, P362
H319 ?? ?? ??? ??? ?? ? ?? ?? ??? ?? ?? 2A ?? P264, P280, P305+P351+P338,P337+P313P
H335 ?? ???? ??? ? ?? ?? ???? ?? - 1? ??;???? ?? ?? 3 ??
??????:
P280 ????/???/???/?????? ?????.

4-(4-?????????)-3-(????????)??? C??? ??, ??, ??

??? ??

4-(4-Methylpiperazinomethyl)-3-(trifluoromethyl)aniline is a pale yellow to yellow solid at room temperature, with a predicted boiling point of 329.1±42.0°C (760 mmHg), a density of 1.227 g/cm3 (or 1.2±0.1 g/cm3), a predicted pKa of 7.55±0.10, a flash point of 152.9±27.9°C, a refractive index of 1.529, and an extremely low vapor pressure (0.0±0.7 mmHg at 25°C). It needs to be stored at 2-8°C in a light-protected, sealed environment under an inert gas (nitrogen or argon) atmosphere.

??

4-(6-Acryloyloxyhexyloxy)-benzoesure (4-cyanophenylester) can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and in the process of chemical and pharmaceutical synthesis.

Synthesis

Synthesis_694499-26-8
4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline Into a solution 4-methyl-1-(4-nitro-2-(trifluoromethyl)benzyl)piperazine (1.5 g, 5 mmol) in MeOH (250 mL) was added Raney Nickel (0.15 g, 10 wt %). The suspension was stirred under hydrogen atmosphere (50 psi) for 24 hrs and monitored by TLC. The reaction mixture was filtered through celite and the filtrate was concentrated under reduced pressure to yield the desired product (1.36 g, 100%). 1H NMR (300 MHz, CDCl3) |: 7.43-7.46 (1H, d, J=9.0 Hz), 6.91 (1H, s), 6.77-6.80 (1H, d J=9.0 Hz), 3.77 (2H, s), 3.54 (2H, s), 2.53 (8H, brs), 2.34 (3H, s).

??

Store long-term at 2-8°C.

4-(4-?????????)-3-(????????)??? ?? ?? ? ???

???

?? ??


4-(4-?????????)-3-(????????)??? ?? ??

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??? ?? ??? ?? ?? ? ??
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4-(4-?????????)-3-(????????)??? ?? ??:

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