Structure of 855766-92-6
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 855766-92-6 |
Formula : | C18H14N4 |
M.W : | 286.33 |
SMILES Code : | C1(C2=CC=C(N3C=CN=C3)C=C2)=CC=C(N4C=CN=C4)C=C1 |
MDL No. : | MFCD23103195 |
InChI Key : | MIFVIKFUGIBACJ-UHFFFAOYSA-N |
Pubchem ID : | 57393199 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H315-H319 |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8% | at 100℃; for 72h; | A total of 24mg H2pam (0.06mmol), 15mg bibp (0.06mmol) and 60mg Zn(NO3)2·6H2O (0.2mmol) were dissolved in 6mL of DMF/H2O (2:1, v- v). The solution was placed in 25mL vial and heated at 100°C for 3 days and then cooled to room temperature. Colourless block crystals were obtained and collected by filtration and washed with DMF several times (yield: 8percent based on H2pam). Elemental analysis (percent) calcd (found) for compound 2: C 61.60 (61.72), H 4.56 (4.53), N 7.61 (7.64). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | In water; at 120℃; for 72h;Sealed tube; | A mixture of H3TCPB (0.002 mmol, 0.9 mg), bibp (0.004 mmol, 1.2mg), Ni(NO3)2·6H2O (0.008 mmol, 2.3 mg) was dissolved in 1 mLmixed solution of DMF/1,4-dioxane/H2O (v/v/v =1/2/2), which was sealed in a near-vacuum glass tube and heated at 120 C for 72 h. The greenish petal-shaped crystals were achieved with a yield of 48% (basedon H3TCPB). Anal. (%) calcd. for C109H99Ni3N9O28: C, 60.63; H, 4.62;N, 5.83. Found (%): C, 60.64; H, 5.84; N, 5.85. IR (KBr pellet, cm-1):3426 (w), 1676 (m), 1591 (m), 1558 (s), 1398 (s), 1224 (s), 1155 (m),1006 (m), 962 (w), 781 (m) (Fig. S1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | at 120℃; for 48h;Sealed tube; | For complex 1, we mixed 45 mg of H3tcpb(0.1 mmol), 16 mg of 4,4′-bpy (0.1 mmol), and 30 mg ofZn(NO3)2·6H2O (0.1 mmol) to form a mixture, and dispersedthe obtained mixture into 4 cm3 mixed solutionof H2O/1,4-dioxane/DMF (the volume ratio is 2:1:1). Wesealed all the reagents into the pressure-resistant glass tube,heated them for 48 h to 120 C, and after that cooled themto the ambient temperature; the cooling rate was 0.12 C/h.We acquired colorless crystals with block shape for 1. Yield:56% (on the basis of Zn); IR (KBr): = 3440 (w), 1703 (w),1647 (w), 1548 (s), 1415 (s), 1228 (s), 1164 (m), 1006 (m),810 (w), 783 (m) cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | In N,N-dimethyl-formamide; at 25 - 120℃; for 81.5h;Sealed tube; | Firstly, we mixed 0.9 mg and 0.002 mmol H3TCPB, 1.2 mg and 0.004mmol bibp, and 1.9 mg and 0.008 mmol Cu(NO3)2*3H2O with 1 mLsolution of H2O/1,4-dioxane/DMF (with the volume rate of 2/2/1) togenerate a mixture, and the obtained mixture was sealed into a glasstube close to vacuum and then it was heated for three days at 120 deg.C. After the above mixture cooling to 25 deg.C gradually at 10 deg.C*h-1, we can acquired the blue crystals with block-shape, and the yield is 56% (on thebasis of H3TCPB). Anal. (%) calcd. for the C90H58Cu3N8O18 (1): N, 6.48;H, 3.38; and C, 62.48. Found (%): N, 6.59; H, 3.27; and C, 68.30. IR (KBrpellet, cm 1): 781 (m), 831 (w), 1006 (s), 1155 (m), 1222 (s), 1396 (s),1558 (s), 1652 (s), 1683 (s), 3433 (w). |
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