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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. : | 91987-74-5 |
| Formula : | C12H32N4O12P4 |
| M.W : | 548.30 |
| SMILES Code : | OP(CN1CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CCN(CP(O)(O)=O)CC1)(O)=O |
| English Name : | ((1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetrakis(methylene))tetraphosphonic acid |
| MDL No. : | MFCD01863112 |
| InChI Key : | RCXMQNIDOFXYDO-UHFFFAOYSA-N |
| Pubchem ID : | 124761 |
* 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 |
|---|---|---|
| 54% | With hydrogenchloride; phosphonic Acid In water for 1h; Heating; | |
| 37.1% | With hydrogenchloride; phosphonic Acid for 5h; Heating; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 64.8% | With hydrogenchloride; phosphonic Acid In water at 110℃; for 2.5h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water at 20℃; for 3h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; | ||
| byproducts: HCl; Mixing of starting materials at 80°C, while the pH of soln. is maintained at 8-9 by addn. of concd. NaOD or by buffering in 2-amino-2-(hydroxymethyl)-1,3-propanediol or HEPES buffer.; Spect. identification.; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| byproducts: HCl; Mixing of starting materials at 80°C, while the pH of soln. is maintained at 8-9 by addn. of concd. NaOD or by buffering in 2-amino-2-(hydroxymethyl)-1,3-propanediol or HEPES buffer.; Spect. identification.; | ||
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; | ||
| byproducts: HCl; Mixing of starting materials at 80°C, while the pH of soln. is maintained at 8-9 by addn. of concd. NaOD or by buffering in 2-amino-2-(hydroxymethyl)-1,3-propanediol or HEPES buffer.; Spect. identification.; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| byproducts: HCl; Mixing of starting materials at 80°C, while the pH of soln. is maintained at 8-9 by addn. of concd. NaOD or by buffering in 2-amino-2-(hydroxymethyl)-1,3-propanediol or HEPES buffer.; Spect. identification.; | ||
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With sodium hydroxide In water |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| In water soln. of ligand adjusted to pH 8-9 was mixed with one equiv. of metal chloride at 80°C; final pH was adjusted with NaOH;; detected by NMR spectroscopy;; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With sodium hydroxide In water ligand in water was solubilized with NaOH to pH 8-9, YbCl3 was added, heated to ca. 65°C; centrifuged, lyophilized, redissolved in water; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 48.7% | With Et3N In water Et3N was added to aq. soln. of ligand to pH 6; Ni salt was added; sealed; heated at 150°C for 24 h; elem. anal.; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 77.6% | In water mixt. of ligand (1 equiv.) and Mn salt (1 equiv.) in H2O was sealed; heated at 150°C for 24 h; elem. anal.; |