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CAS No. : | 533928-74-4 | MDL No. : | MFCD23135301 |
Formula : | C21H17N5O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MEOBATHMTGFVOA-UHFFFAOYSA-N |
M.W : | 355.39 | Pubchem ID : | 70700398 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 106.24 |
TPSA : | 68.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.82 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 3.89 |
Log Po/w (MLOGP) : | 2.22 |
Log Po/w (SILICOS-IT) : | 2.88 |
Consensus Log Po/w : | 2.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.42 |
Solubility : | 0.0137 mg/ml ; 0.0000384 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.04 |
Solubility : | 0.0327 mg/ml ; 0.0000921 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.59 |
Solubility : | 0.0000909 mg/ml ; 0.000000256 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-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 |
---|---|---|
91% | With phosphoric acid at 200℃; for 16h; | MeBipOH: Chelidamic acid (10 g, 54.61 mmol) and N-methyl-1,2-phenylenediamine (15.50 mL, 136.52 mmol) were added to 35 mL of phosphoric acid and stirred at 200°C for 16 h. After being cooled, the dark-blue mixture was poured into 800 mL of water and stirred to give a light-blue precipitate. The precipitate that formed was filtered and then resuspended in 1 L of water, and the solution pH was adjusted to pH 7.0 to 8.0 by the addition of 10% NaHCO3 solution. The product was collected by filtration and obtained as gray solid. (17.66 g, 91%). 1H-NMR (500 MHz, DMSO-d6) δ(ppm)= 7.77 (2H, s), 7.74 (2H, d, J=7.9 Hz), 7.66 (2H, d, J= 8.0 Hz), 7.34 (2H, t, J= 7.0 Hz), 7.29 (2H, t, J= 7.0 Hz), and 4.23 (6H, s). |
64% | With phosphoric acid at 205℃; for 14h; | |
50% | With phosphoric acid In water at 220℃; for 12h; |
With phosphoric acid |
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