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CAS No. : | 30405-78-8 | MDL No. : | N/A |
Formula : | C16H12N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AXKIEAUPICVIPV-UHFFFAOYSA-N |
M.W : | 232.28 | Pubchem ID : | 11207012 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 75.45 |
TPSA : | 52.04 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 2.51 |
Log Po/w (XLOGP3) : | 2.97 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 3.3 |
Log Po/w (SILICOS-IT) : | 2.85 |
Consensus Log Po/w : | 2.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.64 |
Solubility : | 0.0527 mg/ml ; 0.000227 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.73 |
Solubility : | 0.0437 mg/ml ; 0.000188 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.37 |
Solubility : | 0.00993 mg/ml ; 0.0000428 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-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 bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; dichloromethane; acetonitrile; at 60℃; for 2h;Inert atmosphere; | The gold reagent 1 (25 mmol), arylhalide (25 mmol), [PdCl2(PPh3)2] 1.0 ml of a 1.24 x 10-3 M stock solution in thf, 1.24 x 10-6 mol), CuI (0.5 ml of a 2.47 x 10-3 M stock solution in NCMe, 1.24 x 10-6 mol) were added successively to a vial, topped up to 5 ml with THF and sealed with a rubber septum or crimp-cap. The reactionwas stirred, and heated if indicated, and monitored by GC-MS. For reactions described in Table 3, 50 mmol of aryl iodide was employed. For the reactions described in Table 4, 25 mmol of iodobenzene was added initially. After 3 h of reaction at 35 C, 25 mmol of the second aryl iodide was added, and the reaction allowed to proceed overnight before analysis. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In methanol; at 20℃; for 42h; | (3) 4,4'-Diaminodiphenyldiacetylene. To a suspension of 1.25 g(2.89 mmol) of compound 2 in 110 mL of MeOH was added125 mL of concentrated HCl, and the mixture was stirredfor 42 h at room temperature. The supernate was pipettedoff, and the solid was stirred in 100 mL of acetone overnight,after which it was filtered off, washed four times with 15 mLof acetone, and pumped dry. |
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