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Chemical Structure| 52853-40-4 Chemical Structure| 52853-40-4

Structure of 52853-40-4

Chemical Structure| 52853-40-4

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Product Details of [ 52853-40-4 ]

CAS No. :52853-40-4
Formula : C7H8Br2N6
M.W : 335.99
SMILES Code : NC1=NC(N)=C2N=C(CBr)C=NC2=N1.[H]Br
MDL No. :MFCD09833976
InChI Key :KMQIBGKVZDBGAH-UHFFFAOYSA-N
Pubchem ID :12503242

Safety of [ 52853-40-4 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H314
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501
Class:8
UN#:1759
Packing Group:

Application In Synthesis of [ 52853-40-4 ]

* 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 [ 52853-40-4 ]

[ 52853-40-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 945-24-4 ]
  • [ 52853-40-4 ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine dibromide; N,N-dimethyl acetamide; at 20℃; for 200h; <strong>[945-24-4]2,4-diamino-6-(hydroxymethyl)pteridine</strong> hydrochloride (4.40 g; 19.19 mmol) was dissolved in hot water (150 mL) and the solution was neutralized by addition of 1 M NaOH (ca. 20 mL). The precipitate was filtered, washed with water, and dried in vacuo over P2O5. Subsequently, this was suspended in DMAc (25 mL), and triphenylphosphine dibromide (18.12 g; 42.92 mmol) was added. The turbid reaction mixture was stirred for 20 hr at 200C. 4-(Methylamino)benzoic acid (2.95 g; 19.50 mmol) and DIPEA (5.04 g; 39.00 mmol) were added, and the turbid reaction mixture was stirred for 3 days at 200C. Then, it was poured in 0.33 M NaOH-solution (250 mL), the precipitate was filtered off, and the filtrate was neutralized by addition of 10% acetic acid in water (ca. 20 mL). The precipitate was filtered, washed with water, triturated with methanol (30 mL), and dried in vacuo over P2O5, to yield the product as a beige/orange powder (3.48 g; 56%).1H-NMR (DMSO): delta 8.59 (s, IH), 7.53 (d, 2H, 8.8 Hz), 7.7 (br. s, IH), 7.5 (br. s, IH), 6.83 (d, 2H, 8.8 Hz), 4.79 (s, 2H), 3.23 (s, 3H) ppm. FT-IR (ATR): V 3335, 3194, 2964, 1651, 1597, 1292, 1187 cm"1.
 

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