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CAS No. : | 58473-78-2 | MDL No. : | MFCD01310666 |
Formula : | C46H46N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZOKIJILZFXPFTO-UHFFFAOYSA-N |
M.W : | 626.87 | Pubchem ID : | 94071 |
Synonyms : |
|
Num. heavy atoms : | 48 |
Num. arom. heavy atoms : | 36 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 206.93 |
TPSA : | 6.48 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -0.14 cm/s |
Log Po/w (iLOGP) : | 6.87 |
Log Po/w (XLOGP3) : | 14.06 |
Log Po/w (WLOGP) : | 13.11 |
Log Po/w (MLOGP) : | 9.09 |
Log Po/w (SILICOS-IT) : | 10.76 |
Consensus Log Po/w : | 10.78 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -12.61 |
Solubility : | 0.0000000002 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -14.28 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -16.52 |
Solubility : | 0.0 mg/ml ; 3.02e-17 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
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 |
---|---|---|
54% | With 18-crown-6 ether; potassium carbonate; In 1,2-dichloro-benzene; at 150℃; for 48h;Inert atmosphere; Schlenk technique; | 1,1-Bis(4-aminophenyl)cyclohexane(0.98 g, 3.68 mmol), 4-iodotoluene (4.81 g, 22.1 mmol) and 18-crown-6 (0.39 g, 1.47 mmol) were dissolved in o-dichlorobenzene(18 ml) in a two-necked round-bottomed flaskequipped with a magnetic stirrer and a reflux condenser. Afterheating the mixture above 150 C, dry potassium carbonatepowder (3.31 g, 24.0 mmol) and copper bronze (0.94 g, 14.7 mmol) were added. After 48 h, the mixture was cooled,filtered and o-dichlorobenzene was removed by distillation.The crude products were further purified using silica-gelcolumn chromatography (dichloromethane-n-hexane 1:4 v/v),which afforded the product as a white powder [yield 1.24 g,54%; m.p. 178-182 C (reported m.p. 183 C; Naito & Miura,1993)]. 1H NMR (CDCl3): 1.43-1.60 (br, 6H), 2.16-2.23 (br,4H), 2.33 (s, 12H), 6.90-6.97 (m, 12H), 6.99-7.10 (m, 12H). 13CNMR (CDCl3): 14.3, 20.9, 22.8, 23.1, 26.6, 31.7, 37.4, 45.5,122.5, 124.5, 127.9, 129.9, 132.2, 142.2, 145.4, 145.6. Analysiscalculated (%) for C46H46N2: C 88.13, H 7.40, N 4.47; found: C88.15, H 7.41, N 4.49. |