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[ CAS No. 112108-86-8 ] {[proInfo.proName]}

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Chemical Structure| 112108-86-8
Chemical Structure| 112108-86-8
Structure of 112108-86-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112108-86-8 ]

CAS No. :112108-86-8 MDL No. :MFCD12022625
Formula : C5H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 107.11 Pubchem ID :-
Synonyms :

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Application In Synthesis of [ 112108-86-8 ]

* 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 [ 112108-86-8 ]

[ 112108-86-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 33468-67-6 ]
  • [ 112108-86-8 ]
YieldReaction ConditionsOperation in experiment
79% With ammonium hydroxide; at 20℃; for 96h; Compound 16.3. 2-Methyl-lH-imidazole-4-carbonitrile. Into a 100-mL round- bottom flask, was placed a solution of 2 -methyl-4-(trifluoromethyl)-lH- imidazole (compound 16.2, 300 mg, 2.00 mmol) in 5% ammonium hydroxide (35 mL). The resulting solution was stirred for 4 days at room temperature, then the pH of the solution was adjusted to 7 with acetic acid. The aqueous phase was extracted with of ethyl acetate (3 x 10 mL) and the combined organic layers were dried (Na2S04), filtered, and concentrated under reduced pressure to yield 170 mg (79%) of the title compound as a light yellow solid.
79% With ammonium hydroxide; at 20℃; for 96h; Compound 16.3. 2-Methyl-lH-imidazole-4-carbonitrile. Into a 100-mL round- bottom flask, was placed a solution of 2-methyl-4-(trifluoromethyl)- lH-imidazole (compound 16.2, 300 mg, 2.00 mmol) in 5% ammonium hydroxide (35 mL). The resulting solution was stirred for 4 days at room temperature, then the pH of the solution was adjusted to 7 with acetic acid. The aqueous phase was extracted with of ethyl acetate (3 x 10 mL) and the combined organic layers were dried ( a2S04), filtered, and concentrated under reduced pressur ompound as a light yellow solid.
  • 2
  • [ 35034-22-1 ]
  • [ 112108-86-8 ]
YieldReaction ConditionsOperation in experiment
100% Stage #1: 2-methylimidazole-4(5)-carbaldehyde With pyridine; hydroxylamine hydrochloride at 20℃; for 2h; Inert atmosphere; Stage #2: With acetic anhydride at 80℃; for 0.5h; 356a Example 356a Preparation of 2-methyl-lH-imidazole-4-carbonitrile a dry N2 purged three-neck round bottom flask, 2-methyl-lH-imidazole-4- carbaldehyde (20.0 g, 182 mmol) and hydroxylamine hydrochloride (15.2 g, 218 mmol) were brought up in pyridine (150 mL) and stirred for 2 hrs at rt. The reaction mixture was brought to a reflux at 80 °C, and acetic anhydride (34.3 mL, 363 mmol) was added dropwise over 30 min. The reaction mixture was allowed to cool to rt and was quenched with 10% NaOH (400 mL). The solution was diluted with EtOAc (300 mL) and the layers were separated. The aqueous layer was extracted with EtOAc (300 mL x 2). The combined organics were washed with aq. NaCl (200 mL), dried over Na2S04, filtered into a flask and concentrated in vacuo. The product was dissolved in toluene (200 mL x 2) and re-concentrated in vacuo to give the title compound as a light tan solid, (19.5 g, 182 mmol, 100 % yield). MS (ESI) 108 [M+H]+. 1H NMR (400 MHz, DMSO) δ 7.82 (d, J 1H), 2.30 (d, J= 23.8 Hz, 3H).
Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 20 °C 2.1: pyridine; hydroxylamine hydrochloride / 1 h / 20 °C 2.2: 3 h / 80 °C 3.1: acetic acid / methanol / 2 h / Reflux
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