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Chemical Structure| 7753-13-1 Chemical Structure| 7753-13-1

Structure of 7753-13-1

Chemical Structure| 7753-13-1

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Product Details of [ 7753-13-1 ]

CAS No. :7753-13-1
Formula : C21H15N3O3
M.W : 357.36
SMILES Code : OC1=CC=C(C2=NC(C3=CC=C(O)C=C3)=NC(C4=CC=C(O)C=C4)=N2)C=C1
MDL No. :MFCD32710221
InChI Key :GPSBTCCYBACYRE-UHFFFAOYSA-N
Pubchem ID :135443766

Safety of [ 7753-13-1 ]

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

Application In Synthesis of [ 7753-13-1 ]

* 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 [ 7753-13-1 ]

[ 7753-13-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7753-13-1 ]
  • [ 162709-84-4 ]
  • [ 1063743-09-8 ]
  • 2
  • [ 7753-13-1 ]
  • [ 151229-84-4 ]
  • 12,14,32,34,48,50-hexacyano-10,16,30,36,46,52-hexaoxa-2,4,22,24,41,57,60,65,70-nonaazatrideca-cyclo[23.15.2.6,92.17,202.26,292.37,402.42,452.53,561.1,51.11,151.21,251.31,351.47,51]doheptaconta-1,3,5(41),6,8,11,13,15(65),17,19,21,23,25(57),26,28,31,33,35(60),37,39,42,44,47,49,51(70),53,55,58,61,63,66,68,71-tritricontaene [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With triethylamine; In dimethyl sulfoxide; at 20 - 80℃; for 12.0h;Inert atmosphere; Triphenol 3 (0.10 g, 0.28 mmol), <strong>[151229-84-4]2,6-dichloro-3,5-dicyanopyridine</strong> (0.083 g, 0.42 mmol) and anhydrousNEt3 (0.12 mL, 0.84 mmol) were dissolved at rt underan Ar atmosphere under stirring in 10 mL anhydrous DMSO.The temperature was raised to 80 C and the vigorous stirringwas continued at this temperature overnight (12 h). The reactionmixture was then cooled to rt and partitioned between ethyl acetate (50 mL) and 1 M HCl solution (40 mL). The layers wereseparated, and the aqueous phase was extracted 3 times withethyl acetate (3 × 20 mL). The combined organic layers werewashed with brine (50 mL), dried over Na2SO4, filtered andconcentrated in vacuum. The resulting residue was purified bycolumn chromatography on silica gel (eluent acetone/pentane1:1.5) to give pure cryptand 2 as a yellow solid (0.128 g, 42%).12,14,32,34,48,50-Hexacyano-10,16,30,36,46,52-hexaox a - 2 , 4 , 2 2 , 2 4 , 4 1 , 5 7 , 6 0 , 6 5 , 7 0 - n o n a a z a t r i d e c a -cyclo[23.15.2.6,92.17,202.26,292.37,402.42,452.53,561.1,51.11,151.21,251.31,351.47,51]doheptaconta-1,3,5(41),6,8,11,13,15(65),17,19,21,23,25(57),26,28,31,33, 35(60),37,39,42,44,47,49,51(70),53,55,58,61,63,66,68,71-tritricontaene (2). Yellow solid (yield42%); mp >360 C; Anal. calcd for C63H27N15O6: C, 69.42; H,2.50; N 19.28; found: C, 69.59; H, 2.61; N, 19.06 (%); 1H NMR(400 MHz, DMSO-d6) delta 7.23 (d, J = 8.8 Hz, 12H, 8-H, 18-H,28-H, 38-H, 44-H, 54-H, 59-H, 61-H, 64-H, 66-H, 69-H, 71-H),8.49 (d, J = 8.8 Hz, 12H, 7-H, 19-H, 27-H, 39-H, 43-H, 55-H,58-H, 62-H, 63-H, 67-H, 68-H, 72-H), 9.16 ppm (s, 3H, 13-H,33-H, 49-H); 13C NMR (100 MHz, DMSO-d6) delta 89.82 (12-C,14-C, 32-C, 34-C, 48-C, 50-C), 113.58 (8-C, 18-C, 28-C, 38-C,44-C, 54-C, 59-C, 61-C, 64-C, 66-C, 69-C, 71-C), 122.46 (CN),130.05 (6-C, 20-C, 26-C, 40-C, 42-C, 56-C), 132.95 (7-C, 19-C,27-C, 39-C, 43-C, 55-C, 58-C, 62-C,63-C, 67-C, 68-C, 72-C),151.66 (1-C, 3-C, 5-C, 21-C, 23-C, 25-C), 155.08 (13-C, 33-C,49-C), 164.61 (9-C, 17-C, 29-C, 37-C, 45-C, 53-C), 169.87 (11-C, 15-C, 31-C, 35-C, 47-C, 51-C); MS-APCI+ (m/z): [M + H]+1090.3 (calcd 1090.2).
 

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