Structure of 143131-66-2
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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. : | 143131-66-2 |
| Formula : | C12H12N6 |
| M.W : | 240.26 |
| SMILES Code : | C(N1N=CN=C1)C1C=CC(=CC=1)CN1N=CN=C1 |
| MDL No. : | N/A |
| InChI Key : | SDAUVSLAZIXWAU-UHFFFAOYSA-N |
| Pubchem ID : | 85653461 |
| GHS Pictogram: |
|
| 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.


[ 143131-66-2 ]

[ 143131-66-2 ]

[ 143131-66-2 ]
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[ 6018-89-9 ]


[ 143131-66-2 ]



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[ 143131-66-2 ]
[ 6046-93-1 ]

[ 143131-66-2 ]


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[ 143131-66-2 ]
[ 554-95-0 ]

[ 143131-66-2 ]


[ 143131-66-2 ]


[ 143131-66-2 ]

[ 143131-66-2 ]
[ 143131-66-2 ]


[ 143131-66-2 ]


[ 143131-66-2 ]



[ 143131-66-2 ]
[ 610-27-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 73% | With sodium hydroxide; In water; at 150℃; for 48h;Autoclave; | A mixture of Co(NO3)2·6H2O (0.116 g, 0.40 mmol), 1,4-bis(1,2,4-triazol-1-ylmethyl) benzene (0.024 g, 0.10 mmol), 4-nitrophthalic acid (0.042 g, 0.20 mmol), NaOH (0.008 g, 0.20 mmol) and H2O (10 mL) was sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 150 C for 2 days, and then cooled to room temperature. Red block-shaped crystals were filtered off, washed with water and dried in air. Yield: 73% based on btx. Anal. Calc. for C14H13CoN4O8 (424.21): C, 39.64; H, 3.09; N, 13.21. Found: C, 39.78; H, 3.00; N, 12.98%. |

[ 143131-66-2 ]
[ 89-51-0 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 68% | With sodium carbonate; In water; at 120℃; for 72h;Autoclave; | A mixture of CoCl2·6H2O (23.8 mg, 0.1 mmol), homophthalic acid (18.0 mg, 0.1 mmol), ptmb (24.0 mg, 0.1 mmol) and Na2CO3 (10.6 mg, 0.1 mmol) was placed in a Teflon-lined stainless steel vessel. The mixture was sealed and heated at 120 C for 3 days, and then the reaction system was cooled to room temperature. Pink crystals were obtained in yield (based on Co): 68%. Elemental Anal.: Calc. for (C15H18Co1N3O7): C, 43.80; H, 4.42; N, 10.21. Found: C, 43.13; H, 4.81; N, 10.79%. FT-IR (KBr pellet, cm-1): 3120(br), 1621(s), 1572(s), 1497(m), 1321(m), 1214(w), 1179(m), 1038(w), 989(m), 902(w), 834(w), 766(w), 634(m), 507(w). |

[ 143131-66-2 ]
[ 89-51-0 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 66% | With lithium hydroxide; In water; at 120℃; for 72h;Autoclave; | A mixture of NiCl2·6H2O (23.7 mg, 0.1 mmol), homophthalic acid (18.0 mg, 0.1 mmol), ptmb (24.0 mg, 0.1 mmol) and LiOH (8.2 mg, 0.2 mmol) was placed in a Teflon-lined stainless steel vessel. The mixture was sealed and heated at 120 C for 3 days, and then the reaction system was cooled to room temperature. Pale-green crystals were obtained in yield (based on Ni): 66%. Elemental Anal. Calc. for (C21H24N6Ni1O7): C, 47.48; H, 4.56; N, 15.81. Found: C, 47.84; H, 4.62; N, 15.66%. FT-IR (KBr pellet, cm-1): 3614(br), 3038(m), 1630(s), 1571(s), 1450(w), 1312(s), 1261 m), 1204(w), 1151(m), 997(m), 927(w), 879(w), 772(m), 674(w), 629(w), 490(w). |
[ 143131-66-2 ]
[ 89-51-0 ]
[ 7732-18-5 ]

| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 63% | With sodium carbonate; at 120℃; for 72h;Autoclave; | A mixture of ZnBr2 (22.5 mg, 0.1 mmol), homophthalic acid (18.0 mg, 0.1 mmol), ptmb (24.0 mg, 0.1 mmol) and Na2CO3 (10.6 mg, 0.1 mmol) was placed in a Teflon-lined stainless steel vessel. The mixture was sealed and heated at 120 C for 3 days, and then the reaction system was cooled to room temperature. Pale yellow crystals of 1 were obtained in yield (based on Zn): 63%. Elemental Anal. Calc. for (C15H14N3O5Zn): C, 47.21; H, 3.70; N, 11.01. Found: C, 47.31; H, 3.65; N, 10.93%. FT-IR (KBr pellet, cm-1): 3168(br), 3083(w), 1623(s), 1584(s), 1467(m), 1297(s), 1238(w), 1184(m), 1145(w), 1029(w), 973(m), 931(w), 844(m), 757(w), 663(m), 545(w). |

[ 143131-66-2 ]
[ 89-51-0 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 56% | With lithium hydroxide; In water; at 120℃; for 72h;Autoclave; | A mixture of CdCl2·2H2O (22.5 mg, 0.1 mmol), homophthalic acid (18.0 mg, 0.1 mmol), ptmb (24.0 mg, 0.1 mmol) and LiOH (8.2 mg, 0.2 mmol) was placed in a Teflon-lined stainless steel vessel. The mixture was sealed and heated at 120 C for 3 days, and then the reaction system was cooled to room temperature. Colorless crystals were obtained in yield (based on Cd): 56%. Elemental Anal. Calc. for (C24H20Cd2N3O9): C, 40.08; H, 2.80; N, 5.84. Found: C, 40.13; H, 2.81; N, 5.79%. FT-IR (KBr pellet, cm-1): 3147(br), 1634(s), 1581(s), 1488(m), 1348(m), 1295(w), 1236(w), 1184(m), 1024(w), 995(m), 912(w), 846(w), 763(w), 651(m), 524(w). |
| 56% | With lithium hydroxide; In water; at 120℃; for 72h;Autoclave; | CdCl 2 · 2H 2 O (22.5 mg, 0.1 mmol),2-carboxyphenylacetic acid (18.0 mg, 0.1 mmol),LiOH (8.2 mg, 0.2 mmol), TNA (24.0 mg, 0.1 mmol) was dissolved in 10 ml of water and stirred, then placed in a 25 ml autoclave, and the reactor was placed in an oven.In the case of 120 C, the reaction is 3 days,Then cool it to room temperature,Produce colorless crystals, filter, wash,After drying, a colorless crystalline product is obtained.The yield based on CdCl2·2H2O was 56% |

[ 143131-66-2 ]
[ 51839-16-8 ]
[ 7732-18-5 ]

[ 143131-66-2 ]
[ 51839-16-8 ]
[ 7732-18-5 ]
[ 1450890-81-9 ]
[ 143131-66-2 ]
[ 7732-18-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 82.5% | In methanol; for 288h; | A solution containing Pb(NO3)2 (0.054 g, 0.16 mmol) dissolvedin 4 mL of water was added to a solution of btx (20 mg, 0.08 mmol)in 4 mL of methanol. It was manually removed air bubbles, thensealed with plastic wrap. Colorless crystals were collected after12 days. The crystals were filtered off, washed with methanoland dried in air. Yield: 82.5% based on btx. Elem anal. Calcd forC12H14N8O7Pb (589.49); C, 24.42; H, 2.38; N, 18.99%. Found: C,23.75; H, 2.25; N, 19.33%. IR data (KBr, cm1): 3406w, 3112m,2976w, 2440w, 1803w, 1595m, 1531s, 1374vs, 1123s, 1016m,822m, 758m, 665m, 486m. |

[ 143131-66-2 ]
[ 7732-18-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 45.8% | In methanol; for 288h; | About 4 mL of methanol solution containing btx (20 mg,0.08 mmol) was added into a Cd(NO3)24H2O(0.05 g, 0.16 mmol)in 4 mL of water. Colorless prism-like crystals were collected after12 days. The crystals were filtered off, washed with methanol anddried in air. Yield: 45.8% based on Cd(NO3)24H2O. Elem anal. Calcdfor C12H16N8O8 Cd (512.70); C, 28.08; H, 3.12; N, 21.85%. Found: C,28.54; H, 2.16; N, 22.26%. IR data (KBr, cm1):3148m, 2376w,1768w,1632w, 1524s, 1417s, 1337s, 1024m, 723m, 656s, 500w. |

[ 143131-66-2 ]
[ 7732-18-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 44% | In methanol; for 288h; | A mixture of btx (20 mg, 0.08 mmol) in 4 mL of methanol wereadded into Zn(NO3)26H2O (0.048 g, 0.16 mmol) in 4 mL of water.Colorless crystals were collected after 12 h, and then filtered off,washed with methanol and dried in air. Yield: 44% based onZn(NO3)26H2O. Elem Anal. Calc for C24 H28N14O8Zn (705.96);C,40.81; H, 4.00; N, 27.78%. Found: C, 32.56%; H, 3.14%; N,33.29%. IR data (cm1): 3425w, 3120w, 1646w, 1516m, 1388vs,1281m, 1116m, 849w, 659m, 486w. |
[ 143131-66-2 ]
[ 85-58-5 ]
[ 7732-18-5 ]

| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 23.3% | With potassium hydroxide; at 150℃; for 72h; | A mixture of Cd(NO3)2·6H2O (0.0346 g, 0.100 mmol), H2BPDC (0.0270g, 0.100 mmol), BTX (0.0240 g, 0.100 mmol) and KOH (0.00560 g, 0.100 mmol) in H2O (10 mL) was sealed in a 16 mL Teflon-lined stainless steel container and heated at 150C for 72 h. After cooling to room temperature, colorless block crystals were collected by filtration and washed by water and ethanol several times (yield 23.3%, based on BTX). |


[ 143131-66-2 ]
[ 7732-18-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 72% | at 20 - 150℃; for 72h;Autoclave; | A mixture of L (0.0307 g, 0.13 mmol), H3PMoO40 · nH2O (0.1456 g,0.08 mmol), CuCl2 · 2H2O (0.1522 g, 0.89 mmol) and H2O (8 mL) were stirred forabout half an hour at room temperature. The mixture was then transferred to aTeflon-lined autoclave (15 mL) and kept under autogenous pressure at 150 C for3 days. After slow cooling to room temperature, green block crystals were filteredand washed with distilled water (yield 72% based on Mo). Elemental analysis for 1 calcd: C, 15.90; H, 1.67; Cu, 3.51; N, 9.27; P, 1.14; Mo, 42.34(%); found: C, 15.62;H, 1.88; Cu, 3.35; N, 9.09;P, 1.22; Mo, 41.67(%). IR (KBr, cm-1): 3597w, 3504w,3106w, 1641 m, 1546w, 1523 m, 1452w, 1370w, 1275w, 1215w, 1128 m, 1064 s,959 s, 868 s, 803 s, 674 s. |


[ 143131-66-2 ]
[ 7732-18-5 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 80% | at 20 - 150℃; for 72h;Autoclave; | A mixture of L (0.0264 g, 0.11 mmol),H3PW12O40 (0.2304 g, 0.08 mmol), CuCl2 · 2H2O (0.1157 g, 0.68 mmol) and H2O(10 mL) were stirred for about half an hour at room temperature. The mixturewas then transferred to a Teflon-lined autoclave(15mL) and kept under autogenouspressure at 150 C for 3 days. After slow cooling to room temperature, Light blueblock crystals were filtered and washed with distilled water(yield 80% based onW). Elemental analysis for 2 calcd: C, 11.46; H, 1.20; Cu, 2.53; N, 6.68; P, 0.82; W,58.45 (%); found: C, 11.49; H, 1.25; Cu, 2.64; N, 6.59; P, 0.71; W, 57.79 (%). IR(KBr, cm-1): 3590w, 3512w, 3105w, 1645 m, 1547w, 1524w, 1426w, 1371w,1277w, 1215w, 1129m, 1080 s, 978 s, 889 s, 812 s, 674 s. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 38% | A mixture of Co(OAc)2·4H2O (0.10 mmol, 24.9 mg),1,2,4,5-benzenetetracarboxylatic acid (0.10 mmol, 25.4 mg), <strong>[143131-66-2]1,4-bis(1,2,4-triazol-1-ylmethyl)benzene</strong> (0.10 mmol, 24.0 mg) in 10 mL of distilled H2O was stirred for20 min in air, and the pH value of the mixture was adjusted to approximately 6 by NaOH (0.10 mol/dm3), then transferred to a 25 mL Teflon-lined stainless vessel and heated to 140 C for 3 days under autogenous pressure. Purple block crystalsof the complex were obtained after the autoclave was cooled to room temperature at a rate of 5 C/h. With Co(OAc)2·4H2O. Yields: ca. 38% based on Co. Anal. Calcd.for C32H26Co5N6O22 (Fw = 1141.24): C, 33.68; H, 2.30; N, 7.36. Found: C, 33.26; H,2.59; N, 7.62. IR (KBr, cm-1) for the compelx: 3449vs, 2365 s, 1668 m, 1613 m,1544 m, 1412 m, 1086 m, 879w, 796w, 671w, 546w. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 68% | With sodium hydroxide; In water; at 160℃; for 48h;pH 6;Autoclave; High pressure; | The mixture of NiCl2.6H2O (0.0475 g, 0.2 mmol), isophthalic acid (0.0332 g, 0.2 mmol), and btx (0.048 g, 0.2 mmol) was dissolved in 10 mL of distilled water. The pH value was then adjusted to 6.0 with 1 M NaOH solution. The resulting solution was transferred and sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 160C for 2 days. The green crystals were obtained after the reaction system was slowly cooled to room temperature. The yield was 0.065 g (68%). Anal. Calcd. for C20H18N6NiO5 (%): C, 49.93; H, 3.77; N, 17.47. Found: C, 49.70;H, 3.88; N, 17.20. IR (KBr, cm-1): 3413(m), 3120(w), 1607(m),1525(s), 1479(w), 1440(w), 1404(m), 1372(s), 1283(w), 1134(m),1022(w), 744(w), 721(m), 676(w). |