Structure of 25372-07-0
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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. : | 25372-07-0 |
Formula : | C12H10N4 |
M.W : | 210.23 |
SMILES Code : | C1(N2C=CN=C2)=CC=C(N3C=CN=C3)C=C1 |
MDL No. : | MFCD23103179 |
InChI Key : | JWPDUQLIPMJLOF-UHFFFAOYSA-N |
Pubchem ID : | 181108 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
* 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 |
---|---|---|
With sodium hydroxide; at 160℃; for 96h;pH 5.6; | General procedure: The mixtures of MnCl2·4H2O (0.5 mmol, 0.099g for 1 and2), 5-CH3-ip (0.5 mmol, 0.09 g g), L1 (0.5 mmol, 0.105g for 1and 2) and water (12 mL) was placed in a 25 mL Teflon reactor.After the pH values had been adjusted to 6.8 and 5.6 for 1 and2, respectively, by addition of NaOH, the mixture was heatedto 160 for four days, and then cooled to room temperature.The yellow crystals of 1 and 2 were obtained in pure phase,washed with water and ethanol, and dried at room temperature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; at 160℃; for 96h;pH 6.8; | General procedure: The mixtures of MnCl2·4H2O (0.5 mmol, 0.099g for 1 and2), 5-CH3-ip (0.5 mmol, 0.09 g g), L1 (0.5 mmol, 0.105g for 1and 2) and water (12 mL) was placed in a 25 mL Teflon reactor.After the pH values had been adjusted to 6.8 and 5.6 for 1 and2, respectively, by addition of NaOH, the mixture was heatedto 160 for four days, and then cooled to room temperature.The yellow crystals of 1 and 2 were obtained in pure phase,washed with water and ethanol, and dried at room temperature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | In water; N,N-dimethyl-formamide; at 160℃; for 72h;Sealed tube; | A mixture of Cd(NO3)24H2O (30.8 mg, 0.1 mmol), H3tcpb(48.6 mg, 0.1 mmol), bib (21.1 mg, 0.1 mmol), H2O (5 ml) andDMF (3 ml) was heated at 160 C for 72 h under autogenouspressure in a sealed 23 ml Teflon-lined stainless steel vessel.After cooling to room temperature, colourless rod-like crystalsof (II) were obtained (yield 36%, based on H3tcpb). EA(%) calculated for C40H32Cd2N4O14, (II): C 47.22, H 3.17, N5.51; found: C 47.11, H 3.12, N 5.64. IR (KBr, /cm1): 3439(m), 3131 (m), 2850 (w), 1592 (s), 1564 (s), 1527 (s), 1499 (m),1458 (m), 1394 (s), 1300 (s), 1222 (s), 1157 (m), 1117 (m), 1065(s), 1009 (s), 959 (s), 929 (w), 859 (w), 840 (w), 786 (w), 735(m), 608 (m), 534 (m), 484 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | In 1,4-dioxane; water; at 25 - 120℃; for 47.5h; | Afterwards, we mixed 1.9 mg and 0.004 mmol H3TCPB, 1.7 mg and0.008 mmol bib, 1.6 mg and 0.008 mmol MCoCl2*4H2O with 1 mL solutionof H2O/dioxane/DMF (with the volume rate of 2/1/1) to generatea mixture, and the obtained mixture was sealed into a glass tube, andthen heated it for fifty hours at 120 deg.C, after that, it was cooled with 2 deg.C/h falling rate to 25 deg.C. Thus, we can acquire the complex 2′ s light pink crystals with block-shape, and the yield is about. 57% (on the basisof H3TCPB). Anal. Calcd for the C72H54Co3N6O20: N, 5.60; H, 3.63; andC, 57.65 (%). Found: N, 5.59; H, 3.76; and C, 57.39 (%). IR (cm 1, KBr):541 (w), 652 (m), 711 (m), 784 (vs), 834 (s), 1006 (s), 1062 (m), 1118(m), 1162 (m), 1221 (vs), 1397 (vs), 1499 (m), 1596 (vs), 1663 (m),3407 (m). |