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CAS No. : | 6859-28-5 | MDL No. : | MFCD24449700 |
Formula : | C18H24N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CWUZGUUGIRGZPE-UHFFFAOYSA-N |
M.W : | 268.40 | Pubchem ID : | 85967239 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 86.01 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.47 cm/s |
Log Po/w (iLOGP) : | 3.79 |
Log Po/w (XLOGP3) : | 4.89 |
Log Po/w (WLOGP) : | 4.74 |
Log Po/w (MLOGP) : | 3.01 |
Log Po/w (SILICOS-IT) : | 4.96 |
Consensus Log Po/w : | 4.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.83 |
Solubility : | 0.00396 mg/ml ; 0.0000148 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.17 |
Solubility : | 0.00183 mg/ml ; 0.00000681 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.59 |
Solubility : | 0.0000688 mg/ml ; 0.000000256 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
Pyridin, t-Butyllithium; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With nickel(II) chloride hexahydrate; triphenylphosphine; zinc In N,N-dimethyl-formamide at 50℃; for 15h; | |
52% | With dibromobis(triphenylphosphine)nickel(II); tetrabutylammomium bromide; zinc In N,N-dimethyl-formamide at 55℃; for 12h; Inert atmosphere; | 4.2. Synthesis of substituted bipyridines A 100 mL oven-dried flask was charged with Ni(PPh3)2Br2 (520 mg, 0.7 mmol), zinc dust (137 mg, 2.1 mmol), tetrabutylammonium bromide (676 mg, 2.1 mmol) and 6-tert-butyl-2-chloro-pyridine (5a, 1.2 g, 7 mmol). After the flask was evacuated and refilled with argon, dry DMF (20 mL) was added and the suspension was stirred at 55 C. After the reaction was complete (monitored by TLC), the mixture was filtered through Celite and washed with Et2O (200 mL). The combined solution was then washed with water (100 mL x 3) and brine (100 mL), dried over anhydrous Na2SO4, concentrated and purified by column chromatography on silica gel (Hexane/EtOAc 30:1, v/v) to afford desired 6,6'-di-tert-Butyl-2,2'-bipyridine as a white solid, 488 mg, 52% yield. 1H NMR (500 MHz, CDCl3): d 8.32 (d, J 7.5 Hz, 2H, ArH), 7.72(t, J 7.5 Hz, 2H, ArH), 7.32 (d, J 7.5 Hz, 2H, ArH), 1.42 (s, 18H, 2tBu). |