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[ CAS No. 1075753-27-3 ]

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2D
Chemical Structure| 1075753-27-3
Chemical Structure| 1075753-27-3
Structure of 1075753-27-3 *Storage: {[proInfo.prStorage]}

Quality Control of [ 1075753-27-3 ]

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Alternatived Products of [ 1075753-27-3 ]

Product Details of [ 1075753-27-3 ]

CAS No. :1075753-27-3MDL No. :MFCD22562508
Formula : C8H4ClF3N2 Boiling Point : 322.1±52.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :220.58Pubchem ID :-
Synonyms :

Computed Properties of [ 1075753-27-3 ]

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

Safety of [ 1075753-27-3 ]

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 [ 1075753-27-3 ]

  • Downstream synthetic route of [ 1075753-27-3 ]

[ 1075753-27-3 ] Synthesis Path-Downstream   1~7

  • 1
  • 3-oxospiro[isobenzofuran-1(3H),4'-piperidine] hydrochloride [ No CAS ]
  • [ 1075753-27-3 ]
  • [ 1075753-01-3 ]
  • 2
  • [ 1075753-27-3 ]
  • [ 24424-99-5 ]
  • [ 1075753-39-7 ]
  • 3
  • [ 2251-78-7 ]
  • [ 1075753-27-3 ]
YieldReaction ConditionsOperation in experiment
1.1 g With trichlorophosphate; at 120℃; for 2h; Step B: 2-Chloro-4-(trifluoromethy)l- 1 H-benzo [d] imidazole To 4-(trifluoromethyl)-lH-benzo[d]imidazol-2(3H)-one (1.7 g, 8.4 mmol) from example 11, step A, was added POCb (7.8 ml, 84 mmol). The reaction mixture was stirred at 120C for 2 hours and then cooled to room temperature. The mixture was stirred overnight and the excess POCb was removed in vacuo. The remaining crude material was cooled in an ice bath and ethyl acetate was added with very small amounts of water. The resulting mixture was then slowly poured into an ice cooled flask containing water. The flask was allowed to warm to room temperature and the mixture was then neutralized with sat'd NaHCCb. The organics were separated, dried with MgS04, filtered and the solvent was removed to yield a brown powder. The crude material was purified by chromatography (Biotage) to yield 2-chloro-4-(trifluoromethyl)- 1 H-benzo [d] imidazole (1.1 g, 5 mmol, 59 % yield) as a powder.
  • 4
  • [ 1075753-27-3 ]
  • C24H25F3N4O3S [ No CAS ]
  • 5
  • [ 1075753-27-3 ]
  • 2-(3-phenyl-piperazin-1-yl)-4-trifluoromethyl-1H-benzoimidazole [ No CAS ]
  • 6
  • [ 886766-60-5 ]
  • [ 1075753-27-3 ]
  • C23H25F3N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 160 - 170℃; for 2h;Microwave irradiation; 2-Chloro-7-(Trifluoromethyl)-lH-Benzimidazole (220 mg, 1.0 mmol), 2-Phenyl- piperazine-l-carboxylic acid tert-butyl ester (400 mg, 1.5 mmol), N,N- diisopropylethylamine (500 mu, 2.9 mmol) are dissolved in 3 ml of acetonitrile and heated in a microwave reactor 1.5 hours at 160C and then 30 minutes at 170C. The reaction mixture is stirred into an open flask at 90C to evaporate the solvent then the residue is dissolved in 4 ml of DCM; trifluoroacetic acid (2.0 ml, 26.0 mmol) is added and the reaction mixture is stirred until complete deprotection occurs; it is then concentrated at 50C. The residue is dissolved in MeOH, basified by addition of Triethylamine and purified by preparative HPLC-MS to obtain 255 mg (74% yield) of the intermediate 2-(3- Phenyl-piperazin- 1 -yl)-4-trifluoromethyl- 1 H-benzoimidazole. N,N-diisopropylethylamine (50 mu, 0.29 mmol) and HATU (40 mg, 0.11 mmol) are added into a solution of tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide (18 mg, 0.10 mmol) dissolved in 2 ml of DMF. After 10 minutes stirring, 2-(3-Phenyl-piperazin-l-yl)-4- trifluoromethyl-lH-benzoimidazole (35 mg, 0.10 mmol, prepared as described above) is added and the reaction mixture is stirred overnight, diluted with Methanol, water and trifluoroacetic acid and finally purified by preparative HPLC-MS to obtain the title compund (41 mg, 81% yield on the last step). HPLC-MS (Method 19): Rt = 1.19 min MS: m/z = 507 [M+H]+
  • 7
  • [ 360-60-1 ]
  • [ 1075753-27-3 ]
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