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[ CAS No. 368869-95-8 ] {[proInfo.proName]}

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Chemical Structure| 368869-95-8
Chemical Structure| 368869-95-8
Structure of 368869-95-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 368869-95-8 ]

CAS No. :368869-95-8 MDL No. :MFCD03086143
Formula : C11H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 172.23 Pubchem ID :-
Synonyms :

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Application In Synthesis of [ 368869-95-8 ]

* 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 [ 368869-95-8 ]

[ 368869-95-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 368869-95-8 ]
  • [ 330-17-6 ]
  • [ 1190069-52-3 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; HATU In ISOPROPYLAMIDE at 20℃; A; 1 N-[3-(1H-pyrrol-1-yl)benzyl]-4-[(trifluoromethyl)thio]benzamide In a 96 deep well plate, 4-(trifluoromethylthio)benzoic acid (23 mg, 0.10 mmol) was added dissolved in N,N-dimethylacetamide (0.4 mL), followed by O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (HATU) (48 mg. 0.12 mmol, 1.2 equivalents) dissolved in N,N-dimethylacetamide (0.3 mL), triethylamine (26 mg, 0.25 mmol, 2.4 equivalents) dissolved in N,N-dimethylacetamide (0.3 mL), and finally the amine (0.7 mL of a 0.2 M solution in N,N-dimethylacetamide, 1.4 equivalents). This was shaken at room temperature overnight. The reaction solution was concentrated to dryness in vacuo, dissolved in 1:1 dimethyl sulfoxide/methanol and purified by reverse phase HPLC on a Phenomenex Lunar Combi-HTS C8(2) 5 μm 100 (2.1 mm×30 mm) using a gradient of 10-100% acetonitrile (A) and 0.1% trifluoroacetic acid (B) in water at a flow rate of 2.0 mL/minute (0-0.1 minutes 10% A, 0.1-2.6 minutes 10-100% A, 2.6-2.9 minutes 100% A, 2.9-3.0 minutes 100-10% A.) to give the product. The product was prepared from (3-(1H-pyrrol-1-yl)phenyl)methanamine according to Method A: 1H NMR (500 MHz, DMSO-d6) δ ppm 4.54-4.58 (m, 2H), 6.28 (t, J=2.1 Hz, 2H), 7.22 (d, J=6.4 Hz, 1H), 7.32 (t, J=2.1 Hz, 2H), 7.38-7.47 (m, 2H), 7.51 (s, 1H), 7.81-7.87 (m, J=8.2 Hz, 2H), 7.96-8.03 (m, J=8.2 Hz, 2H), 9.32 (t, J=6.0 Hz, 1H); MS (ESI+) m/z 377.0 (M+H)+.
With triethylamine; HATU In N,N-dimethyl acetamide at 20℃; 1 In a 96 deep well plate, 4-(trifluoromethylthio)benzoic acid (23 mg, 0.10 mmol) was added dissolved in N,N-dimethylacetamide (0.4 mL), followed by O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate (HATS) (48 mg, 0.12 mmol, 1.2 equivalents) dissolved in N,N-dimethylacetamide (0.3 mL), triethylamine (26 mg, 0.25 mmol, 2.4 equivalents) dissolved in N,N-dimethylacetamide (0.3 mL), and finally the amine (0.7 mL of a 0.2 M solution in N,N-dimethylacetamide, 1.4 equivalents). This was shaken at room temperature overnight. The reaction solution was concentrated to dryness in vacuo, dissolved in 1:1 dimethyl sulfoxide/methanol and purified by reverse phase HPLC on a Phenomenex Luna Combi-HTS C8(2) 5µm 100Å (2.1mm × 30mm) using a gradient of 10-100% acetonitrile (A) and 0.1% trifluoroacetic acid (B) in water at a flow rate of 2.0 mL/minute (0-0.1 minutes 10% A, 0.1-2.6 minutes 10-100% A, 2.6-2.9 minutes 100% A, 2.9-3.0 minutes 100-10% A.) to give the product. The product was prepared from (3-(1H-pyrrol-1-yl)phenyl)methanamine according to Method A: 1H NMR (500 MHz, DMSO-d6) δ ppm 4.54 - 4.58 (m, 2 H), 6.28 (t, J=2.1 Hz, 2 H), 7.22 (d, J=6.4 Hz, 1 H), 7.32 (t, J=2.1 Hz, 2 H), 7.38 - 7.47 (m, 2 H), 7.51 (s, 1 H), 7.81 - 7.87 (m, J=8.2 Hz, 2 H), 7.96 - 8.03 (m, J=8.2 Hz, 2 H), 9.32 (t, J=6.0 Hz, 1 H); MS (ESI+) m/z 377.0 (M+H)+
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