Structure of 874779-72-3
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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. : | 874779-72-3 |
Formula : | C9H7N3S |
M.W : | 189.24 |
SMILES Code : | SC1=NC=CC(C2=CC=NC=C2)=N1 |
MDL No. : | MFCD03407847 |
InChI Key : | BXIKZEVIUVMSNP-UHFFFAOYSA-N |
Pubchem ID : | 33782486 |
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 |
---|---|---|
62.4% | In toluene; acetonitrile; | General procedure: An acetonitrile solution (5 mL) of CuI (0.2 mmol) was layered above a toluene solution (5 mL) of n-ppds (n = 3 or 4) (0.1 mmol). In general, bulk crystals were generated in 2-3 weeks. Diffraction quality crystals were selected from the resulting crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | In water; for 504h; | General procedure: General procedure: An aqueous solution (3 mL) of the metalsalts (0.025 mmol) [1: Ni(OAc)2.4H2O; 2 and 3: CuBr2] was carefullylayered above a DMF solution (3 mL) of the ligand(0.05 mmol) [1 and 2: 4-PPT; 3: 3-PPT]. After about three weeks,diffraction quality single crystals resulted at the interface betweenthe aqueous and DMF layer.1 (wine red). Yield: 32% (based on 4-PPT). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | In water; for 504h; | General procedure: General procedure: An aqueous solution (3 mL) of the metalsalts (0.025 mmol) [1: Ni(OAc)2.4H2O; 2 and 3: CuBr2] was carefullylayered above a DMF solution (3 mL) of the ligand(0.05 mmol) [1 and 2: 4-PPT; 3: 3-PPT]. After about three weeks,diffraction quality single crystals resulted at the interface betweenthe aqueous and DMF layer.1 (wine red). Yield: 32% (based on 4-PPT). IR (KBr, cm-1): 1613(w), 1557 (s), 1407 (w), 1348 (s), 1170 (w),807 (w), 647 (w). C24-H26N8NiO2S2 Calc.: C, 49.58; H, 4.51; N, 19.28. Found: C, 49.37;H, 4.42; N, 19.55%. |
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