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CAS No. : | 39095-25-5 | MDL No. : | MFCD00191411 |
Formula : | C10H8N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZSJIRGBDYMYVDO-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 640022 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.8 |
TPSA : | 47.58 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 : | No |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 1.39 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.5 mg/ml ; 0.0032 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.72 |
Solubility : | 0.298 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.0731 mg/ml ; 0.000468 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
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 |
---|---|---|
87.4% | at 155℃; for 48 h; | 2,5-dibromo-p-xylene (30 mmol) and CuCN (8.1 g, 90 mmol) were refluxed in 100 mL of DMF at 155 °C for 48 h.After cooling, the mixture is poured into 500 mL of w(NH3·H2O)=15percent ammonia water.The precipitate was collected by filtration and washed with 500 mL of w(NH 3 ·H 2 O)=15percent aqueous ammonia and 500 mL of water, respectively.The solid was dried in a vacuum oven and dissolved in 100 mL of chloroform.Then it is eluted with a short silica gel column with chloroform.The solvent is removed to obtain solid crude product.Recrystallize with 300mL ethanol,White needle crystals were obtained with a yield of 87.4percent (4.09 g), |
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