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CAS No. : | 85698-56-2 | MDL No. : | MFCD00233881 |
Formula : | C14H18N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IHULFFMBCBEJPL-UHFFFAOYSA-N |
M.W : | 242.32 | Pubchem ID : | 145093 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 75.88 |
TPSA : | 32.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 2.7 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 1.64 |
Consensus Log Po/w : | 1.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.73 |
Solubility : | 0.454 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.02 |
Solubility : | 2.29 mg/ml ; 0.00946 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.4 |
Solubility : | 0.00969 mg/ml ; 0.00004 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.42 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 | UN#: | |
Hazard Statements: | H302+H312+H332-H315-H319 | Packing Group: | |
GHS Pictogram: |
* 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 |
---|---|---|
The solution was quenched with a 1% strength NaHCO3 solution and ethyl ether added until a second phase had formed the purification of the organic phase yielded the ligand 1. STR18 Alternatively and in analogy to stage 1 a linkage of 4-dimethylaminopyridine to produce 4,4'-bis(dimethylamino)-2,2'-bipyridine is also possibly. STR19 B) General conditions of a batch procedure: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; for 72h;Heating / reflux; | The dimeric iridium (III) complex [Ir(ppy)2(Cl)]2(300 mg; 0.28 mM) was dissolved in 100 ml of dichloromethane solvent under nitrogen. To this solution was added 4,4'-dimetylamino- 2,2'-bipyridine ligand (176 mg, 0.724 mM). The reaction mixture was refluxed under nitrogen for three 3 days (three hours is sufficient). The solvent dichloromethane was evaporated and the resulting solid was dissolved in 5 mL of methanol. Then, by adding hexafluorophosphate salt solution in methanol [Ir(ppy) 2(4,4 'dma-bpy)] PFe (complex 3-1) was precipitated. Yield: 306 mg; 50%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
[(pba)2IrCl]2 (30 mg, 0.025 mmol), bpy-2 N(CH3)2 (15 mg,0.062 mmol) and 8 mL of a mixed solution of dichloromethaneand methanol (v:v = 1:1) were added into a 50 mL two-neck roundbottle flask under nitrogen. The mixture was heated to reflux for12 h, and cooled to room temperature. Then the solvent wasremoved under reduced pressure in vacuum. The crude productwas dissolved in methanol (1 mL), then diethyl ether was addedto precipitate. The solid was obtained by filtration and washedwith diethyl ether. The product was an orange red solid (21 mg)with a yield of 44%. The product was dissolved in a minimumamount of methanol (ca. 0.7 mL) and metathesis reaction uponthe addition of a saturated aqueous solution of NH4PF6 (10 mL)offered the desired product as an orange sediment. The solid wasobtained by filtration and washed with deionized water. 1H NMR(400 MHz, DMSO, d in ppm): 9.72 (s, 2 H), 8.47 (d, J = 8.0, 2 H),8.18 (d, J = 8.0, 2 H), 8.09 (t, J = 7.6, 2 H), 7.83 (d, J = 5.6, 2 H),7.72 (s, 2 H), 7.53 (d, J = 8.8, 2H), 7.41 (t, J = 7.0, 2 H), 7.23 (d,J = 6.8, 2 H), 6.79 (d, J = 10.4, 2 H), 6.69 (s, 2 H), 3.15 (s, 12H). PositiveQ-TOF high resolution MS: m/z (%) 799.2371(100) {MPF6}+.Calculated for C38H34IrN6O2, exact mass: 799.2372. |