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Chemical Structure| 900456-21-5 Chemical Structure| 900456-21-5

Structure of 900456-21-5

Chemical Structure| 900456-21-5

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Product Details of [ 900456-21-5 ]

CAS No. :900456-21-5
Formula : C5H4ClN5
M.W : 169.57
SMILES Code : N#CC1=C(Cl)N=C(N)N=C1N
MDL No. :MFCD07761792

Safety of [ 900456-21-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

Application In Synthesis of [ 900456-21-5 ]

* 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 [ 900456-21-5 ]

[ 900456-21-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3029-64-9 ]
  • [ 900456-21-5 ]
YieldReaction ConditionsOperation in experiment
78% With ammonia; In 1,4-dioxane; at 20 - 80℃; PREPARATION 982,4-Diamino-6-chloropyrimidine-5-carbonitrileA mixture of <strong>[3029-64-9]2,4,6-trichloropyrimidine-5-carbonitrile</strong> (200mg, 0.96 mmol) and a 0.5M solution of NH3 in dioxane (12ml, 6 mmol) and the mixture stirred at room temperature for 2h. The monosubstituted intermediate was obtained and 10 ml more of NH3 in dioxane were added and the mixture stirred at 80C over the weekend. A suspension was obtained, the solid filtered off and the filtrate concentrated to give a solid which was triturated in diethyl ether. The title compound was obtained as a beige solid (156mg, 78% yield).LRMS (m/z): 170 (M+1 )+.
51% With ammonium hydroxide; In 1,4-dioxane; at 50℃; for 1h; Step 3. 2,4-diamino-6- chloropyrimidin-5-formonitrile ; <strong>[3029-64-9]2,4,6-trichloropyrimidin-5-formonitrile</strong> (9 g, 43.5 mmol), dioxane (40 mL), and ammonium hydroxide (36%, 40 mL) were added to a 150-mL round-bottom flask, and heated to 50 C. to react for 1 hour. After the completion of the reaction, the resultant mixture was cooled to room temperature, followed by an addition of 50 mL of ice water, and then placed and cooled in an ice-bath and stirred for 1.5 hours. The resultant mixture was filtered to obtain a filter residue. The filter residue was washed with H2O to obtain a light yellow solid of 3.8 g. The yield was 51%. LCMS (ESI): m/z=170 (M+H)+.
4.5 g With ammonium hydroxide; In 1,4-dioxane; at 50℃; for 3h; Ammonium hydroxide (20 mL) was added to a solution of <strong>[3029-64-9]2,4,6-trichloropyrimidine-5-carbonitrile</strong> (5.0 g, 24 mmol) in dioxane (20 mL) at room temperature. The solution was warmed to 50 C. and stirred for 3 hrs. The reaction mixture was cooled to 10 C. and water (50 mL) was added. The resulting solid was filtered, washed with water, and dried under high vacuum to afford the compound depicted above as a white solid (4.5 g) 13H NMR (100 MHz, DMSO) 164.8, 162.6, 161.9, 115.8, 77.6. ES/MS m/z=169.9 (M+H)+.
4.5 g With ammonium hydroxide; In 1,4-dioxane; water; at 10 - 50℃; for 3h; (2,4-diamino-6-chloropyrimidine-5-carbonitrile) Ammonium hydroxide (20 mL) was added to a solution of <strong>[3029-64-9]2,4,6-trichloropyrimidine-5-carbonitrile</strong> (5.0 g, 24 mmol) in dioxane (20 mL) at room temperature. The solution was warmed to 50 C. and stirred for 3 hrs. The reaction mixture was cooled to 10 C. and water (50 mL) was added. The resulting solid was filtered, washed with water, and dried under high vacuum to obtain the title compound as a white solid (4.5 g) 13H NMR (100 MHz, DMSO) 164.8, 162.6, 161.9, 115.8, 77.6. ES/MS m/z=169.9 (M+H)+.
With ammonium hydroxide; In 1,4-dioxane; at 50℃; for 3h; 10624] Ammonium hydroxide (20 mE) was added to a solution of 2,4,6-trichioropyrimidine-5-carbonitrile (5.0 g, 24 mmol) in dioxane (20 mE) at room temperature. The solution was heated to 50 C. and stirred for 3 hrs. The reaction mixture was cooled to 10C. and added to water (50 mE). The resulting solid was filtered, washed with water, and dried under high vacuum to afford the title compound. 13R NMR(100 MHz, DM50) 164.8, 162.6, 161.9, 115.8, 77.6. ES/MS mlz=1 69.9 (M+H+).
With ammonium hydroxide; In 1,4-dioxane; at 10 - 50℃; for 3h; Ammonium hydroxide (20 mL) was added to a solution of 2 ,4,6-tric&oropyrimidine- 5-carbonitrile (5.0 g, 24 mmol) in dioxane (20 mL) at room temperature. The solution was warmed to 50C and stirred for 3 hrs. The reaction mixture was cooled to 10C and water (50 mL) was added. The resulting solid was filtered, washed with water, and dried under high vacuum to afford the title compound as a white solid. 13C NMR (100 MHz, DMSO) 164.8, 162.6, 161.9, 115.8, 77.6. ES/MS m/z - 169.9 (M+H)+.
With ammonium hydroxide; In 1,4-dioxane; at 50℃; for 3h; Ammonium hydroxide (20 mL) was added to a solution of <strong>[3029-64-9]2,4,6-trichloropyrimidine-5-carbonitrile</strong> (5.0 g, 24 mmol) in dioxane (20 mL) at room temperature. The solution was warmed to 50 C. and stirred for 3 hours. The reaction mixture was cooled to 10 C. and water (50 mL) added. The resulting solid was filtered, washed with water, and dried under high vacuum to afford 2,4-diamino-6-chloropyrimidine-5-carbonitrile. 13H NMR (100 MHz, DMSO) 164.8, 162.6, 161.9, 115.8, 77.6. ES/MS m/z=169.9 (M+H+).
With ammonium hydroxide; In 1,4-dioxane; at 20 - 50℃; for 3h; Example 3, Preparation of a Compound of Formula (3) A. Preparation of a Compound of Formula (3) in which R4 is CN, R6 and R7 are N, and X is CI (2,4-diammo-6^chloiopyr^ Ammonium hydroxide (20 mL) was added to a solution of 2,4,6- trichloropyriniidine-5-carbonitrile (5.0 g, 24 mmol) in dioxane (20 mL) at room temperature. The solution was warmed to 50C and stirred for 3 hrs. The reaction mixture was cooled to 10C and water (50 mL) was added. The resulting solid was filtered, washed with water, and dried under high vacuum to afford the above compound. 13H NMR (100 MHz, DMSO) 64.8, 162.6, 161.9, 115.8, 77.6. ES MS mh = 169.9 (M+H)
0.8 g With ammonium hydroxide; In 1,4-dioxane; at 50℃; for 3h; Ammonium hydroxide (4 mL) was added to a solution of 2,4,6-trichloropyrimidine-5- carbonitrile (1.0 g, 4.8 mmol) in dioxane (4 mL) at room temperature. The solution was warmed to 50C and stirred for 3 hrs. The reaction mixture was cooled to 10C and water (10 mL) was added. The resulting solid was filtered, washed with water, and dried under high vacuum to afford 2,4,6-triamino-pyrimidine-5 carbonitrile as a white solid (0.8 g). Mass Spectrum (ESI) m/e: 170 (M+H).

 

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