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CAS No. : | 33155-90-7 | MDL No. : | MFCD00142350 |
Formula : | C13H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZVFJWYZMQAEBMO-UHFFFAOYSA-N |
M.W : | 195.22 | Pubchem ID : | 11816407 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.27 |
TPSA : | 33.12 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 : | Yes |
Log Kp (skin permeation) : | -5.3 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 3.08 |
Log Po/w (WLOGP) : | 3.09 |
Log Po/w (MLOGP) : | 2.14 |
Log Po/w (SILICOS-IT) : | 3.01 |
Consensus Log Po/w : | 2.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0407 mg/ml ; 0.000208 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.44 |
Solubility : | 0.0704 mg/ml ; 0.000361 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.8 |
Solubility : | 0.00306 mg/ml ; 0.0000157 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
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 |
---|---|---|
95% | With o-toluic acid; potassium fluoride; silver carbonate In para-xylene at 150℃; for 24 h; | General procedure: 10-Bromobenzo[h]quinoline (0.15 mmol, 39 mg), carboxylic acid (0.3 mmol), silver carbonate (Ag based 0.165 mmol, 22mg), potassium fluoride (0.15 mmol, 9 mg), and p-xylene (0.5 mL) were added to an oven-dried screw-capped vial. The mixture was vigorously stirred at 150 oC for 24 h and then the resulting mixture was allowed to cool to room temperature and then diluted with ethyl acetate. Solvent was removed in vacuo, and the desired product was isolated by a silica gel column chromatography. |