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CAS No. : | 61633-07-6 | MDL No. : | MFCD28341083 |
Formula : | C18H24N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZJENZRQSFPCKHG-UHFFFAOYSA-N |
M.W : | 268.40 | Pubchem ID : | 12316111 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 86.24 |
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) : | -4.43 cm/s |
Log Po/w (iLOGP) : | 3.93 |
Log Po/w (XLOGP3) : | 4.94 |
Log Po/w (WLOGP) : | 4.83 |
Log Po/w (MLOGP) : | 3.01 |
Log Po/w (SILICOS-IT) : | 5.62 |
Consensus Log Po/w : | 4.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.6 |
Solubility : | 0.00677 mg/ml ; 0.0000252 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.22 |
Solubility : | 0.00162 mg/ml ; 0.00000604 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.37 |
Solubility : | 0.0000114 mg/ml ; 0.0000000424 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.75 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
With potassium permanganate In acetone Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2,2-Bipyridyl, n-Butyllithium; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diethyl ether / 2 eq. n-BuLi 2: KMnO4 / acetone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | Stage #1: [2,2]bipyridinyl; n-butyllithium In diethyl ether; hexane at 0℃; for 24h; Reflux; Stage #2: With potassium permanganate In acetone for 3h; | 6,6'-dibutyl-2,2'-bipyridine (L) The procedure was according to the previous report30,31. To asolution of 2,2′-bpy (1.56 g, 10.0 mmol, 1.0 equiv) in 80 mL Et2O was slowly added nBuLi (10 mL,2.5 M in hexane, 25 mmol, 2.5 equiv) at 0 °C, after which the reaction solution was allowed to heatto reflux with continuous stirring for 24 h. The reaction mixture was quenched with water at 0 oC.The organic layer was separated and the aqueous layer was extracted with Et2O. The combinedextracts were concentrated under reduced pressure and oxidized by saturated KMnO4 solution inacetone (100 mL) for 3 h. The accompanying MnO2 was filtered away and the acetone removedunder vacuum, which was purified by flash column chromatography (petroleum ether/EtOAc = 50:1)to provide 6,6'-dibutyl-2,2'-bipyridine as a colorless liquid in 58% yield (1.56 g).1H NMR (500 MHz, CDCl3) δ 8.23 (d, J = 7.8 Hz, 2H), 7.69 (t, J = 7.7 Hz, 2H), 7.13 (d, J = 7.6 Hz,2H), 2.86 (t, J = 7.8 Hz, 4H), 1.82 - 1.74 (m, 4H), 1.47 - 1.38 (m, 4H), 0.96 (t, J = 7.4 Hz, 6H);13C NMR (126 MHz, CDCl3) δ 161.9, 156.0, 137.1, 122.6, 118.5, 38.3, 32.1, 22.6, 14.2;HRMS (ESI) calcd. for C18H25N2 [M+H]+ m/z 269.2012, found 269.2013;IR (neat, cm-1) 2955, 2928, 2858, 1572, 1437, 778. |