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Chemical Structure| 54198-88-8 Chemical Structure| 54198-88-8

Structure of 54198-88-8

Chemical Structure| 54198-88-8

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Product Details of [ 54198-88-8 ]

CAS No. :54198-88-8
Formula : C5H5ClN2
M.W : 128.56
SMILES Code : ClCC1=NC=CC=N1
MDL No. :MFCD06796203
InChI Key :MSFVEEFXECBJPG-UHFFFAOYSA-N
Pubchem ID :12877371

Safety of [ 54198-88-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H314
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501
Class:8
UN#:3261
Packing Group:

Application In Synthesis of [ 54198-88-8 ]

* 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 [ 54198-88-8 ]

[ 54198-88-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 39998-25-9 ]
  • [ 54198-88-8 ]
  • [[2-[1-(pyrimidin-1-ium-2-ylmethyl)pyridin-1-ium-3-yl]acetyl]amino]ammonium tristrifluoroacetate [ No CAS ]
  • 2
  • [ 39998-25-9 ]
  • [ 76-05-1 ]
  • [ 54198-88-8 ]
  • methyl 2-[1-(pyrimidin-1-ium-2-ylmethyl)pyridin-1-ium-3-yl]acetate bistrifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% Methyl 3-pyridylacetate (59.3 mg, 0.392 mmol) was mixed with 2- (chloromethyl)pyrimidine (70.6 mg, 0.549 mmol) and dissolved in dry DMF (1 mL). The solution was stirred at 60 C for 2.5 d and was stopped by quenching with MeOH. The solvents were removed in vacuo and the crude mixture was subjected to preparative HPLC yielding 148.4 mg, 80%, of the desired product as a colorless oil. (0541) HPLC method C-18 column: (0542) 0 min: 100% H20 0.1% TFA, 0% CHsCN 0.1% TFA; (0543) 0-60 min: 50% H2O 0.1% TFA, 50% CHsCN 0.1% TFA; (0544) 60-64 min: 2% H2O 0.1% TFA; 98% CHsCN 0.1% TFA; (0545) 64-80 min: 2% H2O 0.1% TFA; 98% CHsCN 0.1% TFA; (0546) 80-83 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA; (0547) 83-89 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA; (0548) 89-90 min: 60% H2O 0.1% TFA; 40% CHsCN 0.1% TFA. lU NMR (400 MHz, METHANOL-) d ppm 3.75 (s, 3 H) 4.07 (s, 2 H) 6.15 (s, 2 H) 7.46 - 7.49 (m, 1 H) 8.14 - 8.19 (m, 1 H) 8.67 (d, =8.03 Hz, 1 H) 8.77 - 8.79 (m, 2 H) 9.03 - 9.05 (m, 1 H) 9.11 (s, 1 H). (0549) 13C NMR (101 MHz, METHANOL-) d ppm 36.26 (1 C) 51.71 (1 C) 64.74 (1 C) 120.89 (1 C) 127.26 (1 C) 136.16 (1 C) 144.70 (1 C) 146.59 (1 C) 147.54 (1 C) 157.87 (2 C) 162.29 (1 C) 169.93 (1 C). (0550) HPLC-MS (m/z) [M]+ calcd 244.10860 found 244.39.
 

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