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Chemical Structure| 172822-29-6 Chemical Structure| 172822-29-6

Structure of 172822-29-6

Chemical Structure| 172822-29-6

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Product Details of [ 172822-29-6 ]

CAS No. :172822-29-6
Formula : C23H21F7N4O3
M.W : 534.43
SMILES Code : O=C1NNC(CN2[C@H](C3=CC=C(F)C=C3)[C@H](O[C@H](C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C)OCC2)=N1
MDL No. :MFCD23704634

Safety of [ 172822-29-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H413
Precautionary Statements:P264-P270-P273-P301+P312-P330-P501

Application In Synthesis of [ 172822-29-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 172822-29-6 ]

[ 172822-29-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 252742-72-6 ]
  • [ 171338-27-5 ]
  • [ 172822-29-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; N,N-dimethyl-formamide; at 0℃; for 4h; EXAMPLE 10: ALTERNATIVE PROCESS FOR THE PREPARATION OF APREPITANT (FORMULA I)10 g of the compound of Formula IIb obtained from Example 6 and 30 ml of N,N-dimethylformamide (DMF) were charged into a clean and dry 4 neck round bottom flask followed by stirring for about 10 minutes. The reaction solution was cooled to about 0 0C and a mixture of 3.5 g of potassium carbonate and 1 ml of water was charged. To the resultant reaction mixture a solution of 3.7 g of 3- chloromethyl-1 ,2,4-triazolin-5-one of Formula (IIe) dissolved in 10 ml of N1N- dimethylformamide (DMF) was charged followed by stirring at about 0 0C for about 4 hours. After the completion of the reaction, 100 ml of water was charged followed by stirring for about 30 minutes. The separated solid was filtered and the solid was washed with 20 ml of water. The solid obtained was dried at about 60 0C for about 3 hours to afford 8 g of aprepitant of Formula I. Specific optical rotation (SOR): [alpha]D25 = +61.18° (C = 0.68percent MeOH); Purity by RS HPLC: 94.36percent; Purity by chiral HPLC: (+)-cis isomer: 97.12percent; (-)-cis isomer: 2.87percent.
 

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