Structure of 82410-79-5
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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. : | 82410-79-5 |
Formula : | C16H18N4 |
M.W : | 266.34 |
SMILES Code : | CC1=NC=CN1CC2=CC=C(CN3C=CN=C3C)C=C2 |
MDL No. : | N/A |
InChI Key : | WMDWZOFWBUXBRI-UHFFFAOYSA-N |
Pubchem ID : | 71418705 |
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; In water; at 160.0℃; for 96h;Autoclave; | The mixtures of Cd(NO3)2·4H2O (0.5 mmol, 0.145 g), 2,2-bpdc (0.5 mmol, 0.121 g), bmib (0.5 mmol, 0.133 g), NaOH(1 mmol, 0.04 g) and 12 mL of water were placed in a 25 mLTeflon reactor, the mixtures were heated to 160C for four days,and then cooled to room temperature. The colorless crystalswere obtained in pure phase, washed with water and ethanol,and dried at room temperature. Anal. Calcd. for C22H19CdN2O5,C, 52.45; H, 3.80; N, 5.56. Found: C,52.49; H,3.82; N, 5.57.IR/cm-1(KBr): 3103 br,1604 s,1526 s, 1407 s,1322 m, 1237 m,1047 m,917 m, 820 m, 766 m. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In water; at 160.0℃; for 96h;Autoclave; | The preparation of complex 2 was similar to that of complex1 except that 3,4-bpdc (0.5 mmol) was used in place of 2,2-bpdc. Colorless crystals of 2 were obtained. Anal. Calcd. forC44H36Cd2N4O9 : C:53.40; H. 3.67; N, 5.66. Found: C, 53.42;H,3.68; N, 5.65. IR/cm-1 (KBr): 1626 s, 1534 s, 1472 m, 1301 m,1255 m, 1136 m, 1082 m, 937 m, 846 m, 705 m, 642 m. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In water; at 160.0℃; for 96h;High pressure; | The mixture of Zn(NO3)2·4H2O (0.198 g, 1 mmol), H2BDC (0.166 g, 1 mmol),NaOH (0.08 g, 2 mmol), bmib (0.266 g,1 mmol) and distillated water (15 mL) washeated to 160 C for 96 h in a 25-mL stainless steel reactor with a Teflonliner. Colorless block crystals of 1 were obtained. Elemental Anal. Calcd.(%)for C16H13ZnN2O4: C, 52.99; H, 3.61;N, 7.72. Found: C,52.97; H, 3.60; N, 7.74.IR: 1631 s, 1422 s, 1355 m, 1278 s,1197 w, 1007 m, 958 w, 869 w, 746 m. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With sodium hydroxide; In ethanol; at 110.0℃; for 72h;pH 7.0;Autoclave; | General procedure: A solution of H2fum (0.2 mmol) or H2glu (0.2 mmol) in 5 mL H2O was adjusted to pH7 with dilute NaOH. Then bix (0.2 mmol) in 5 mL EtOH and CdCl2·2.5H2O (0.2 mmol) in 5 mL H2O were added. The mixture was added to a 30 mL Teflon-lined stainless autoclave and this was sealed and heated to 110C for 3days and then cooled to room temperature to give the colorless crystals 1 in 38% yield based on Cd(II) (0.036 g) or 2 in 46% yield based on Cd(II) (0.035 g). Anal. calcd. for C36H39Cd2Cl2N8O4.50 (1) C, 45.45; H, 4.13; N, 11.78. Found: C, 45.39%; H, 4.08%; N, 11.74%. Anal. calcd. for C26H30Cd2N4O8 (2) C, 41.56; H, 4.02; N, 7.46. Found: C, 41.53%; H, 3.97%; N,7.44 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sodium hydroxide; In ethanol; at 110.0℃; for 72h;pH 7.0;Autoclave; | General procedure: A solution of H2fum (0.2 mmol) or H2glu (0.2 mmol) in 5 mL H2O was adjusted to pH7 with dilute NaOH. Then bix (0.2 mmol) in 5 mL EtOH and CdCl2·2.5H2O (0.2 mmol) in 5 mL H2O were added. The mixture was added to a 30 mL Teflon-lined stainless autoclave and this was sealed and heated to 110C for 3days and then cooled to room temperature to give the colorless crystals 1 in 38% yield based on Cd(II) (0.036 g) or 2 in 46% yield based on Cd(II) (0.035 g). Anal. calcd. for C36H39Cd2Cl2N8O4.50 (1) C, 45.45; H, 4.13; N, 11.78. Found: C, 45.39%; H, 4.08%; N, 11.74%. Anal. calcd. for C26H30Cd2N4O8 (2) C, 41.56; H, 4.02; N, 7.46. Found: C, 41.53%; H, 3.97%; N,7.44 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With sodium hydroxide; at 170.0℃; for 72h;Autoclave; | The synthesis is performed in a 25-mLTeflon-lined stainless steel vessel. A mixture of H2bpda (0.20 mmol, 0.052 g), bmib (0.22mmol, 0.060 g), cobalt chloride hexahydrate (0.20 mmol, 0.048 g), NaOH (0.30mmol,0.012 g), and 10 mL H2O was heated to 170 C for 3 days, followed by slow cooling (a descent rate of 10 C/h) to room temperature, giving purple block crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With sodium hydroxide; In water; at 170.0℃; for 72h;Autoclave; | The synthesis is also performed in a 25-mL Teflon-lined stainless steel vessel. A mixture of H2bpda (0.20 mmol, 0.052 g), bmib (0.22mmol, 0.060 g), nickel chloride hexahydrate (0.20 mmol, 0.048 g), NaOH (0.40mmol,0.016 g), and 10 mL H2O was heated to 170 C for 3 days, followed by slow cooling (a descent rate of 10 C/h) to room temperature, giving green block crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | In ethanol; N,N-dimethyl-formamide; at 120.0℃; for 72h;Autoclave; | General procedure: A mixture of H2L (35mg, 0.1mmol), Cd(CH3COO)2·2H2O (27mg, 0.1mmol), die (16mg, 0.1mmol), DMF (6mL) and ethanol (3mL) was sealed in a Teflon-lined stainless steel autoclave reactor (15mL) and heated at 120C for 3days. Colorless crystals of 1 were obtained in a 24% yield based on Cd(CH3COO)2·2H2O. |