Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 204203-16-7 | MDL No. : | MFCD18375270 |
Formula : | C25H27N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NAOKKJATLKPZMH-UHFFFAOYSA-N |
M.W : | 369.50 | Pubchem ID : | 11238536 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 121.11 |
TPSA : | 37.61 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.28 cm/s |
Log Po/w (iLOGP) : | 4.05 |
Log Po/w (XLOGP3) : | 6.02 |
Log Po/w (WLOGP) : | 6.6 |
Log Po/w (MLOGP) : | 3.82 |
Log Po/w (SILICOS-IT) : | 7.82 |
Consensus Log Po/w : | 5.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.14 |
Solubility : | 0.000271 mg/ml ; 0.000000732 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.59 |
Solubility : | 0.0000954 mg/ml ; 0.000000258 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.52 |
Solubility : | 0.000000113 mg/ml ; 0.0000000003 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
50% | Reflux | 1.2 Preparation of 2,6-Diacetylpyridinebis(2,6-dimethylphenylimine) (hereafter2'6 Me2PDI)[00101 ] A 250 mL round bottom flask was charged with 4.0 g of 2,6-diacetylpyridine,6.09 g (2.05 eq.) of 2,6-dimethylaniline, and 100 mL of methanol. A catalytic amount of /?-toluenesulfonic acid was added; and the reaction mixture was refluxed overnight into a Dean-Stark trap containing potassium sulfate. The reaction mixture was then cooled; and the methanol was reduced to approximately half of its starting volume. The mixture was cooled to -35 0C and the solid was filtered yielding 4.5 g (50percent) of the desired product. The filtrate can be concentrated and cooled to yield more ligand. 1H NMR (benzene-^, 200C): δ = 8.50 (d, 2H, m-Py), 7.28 (t, IH, p-Py)), 7.08 (d, 4H, m-Ar), 6.99 (t, 2H, p-Ar), 2.17 (s, 6H, CH3), 2.05 (s, 12H, Ar-CH3). |
[ 178265-65-1 ]
4-([2,2':6',2''-Terpyridin]-4'-yl)aniline
Similarity: 0.89
[ 178265-65-1 ]
4-([2,2':6',2''-Terpyridin]-4'-yl)aniline
Similarity: 0.89