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CAS No. : | 108166-03-6 | MDL No. : | MFCD08060502 |
Formula : | C11H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WAPQHBBEWPVBTO-UHFFFAOYSA-N |
M.W : | 171.20 | Pubchem ID : | 7537486 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.1 |
TPSA : | 29.96 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) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 2.05 |
Log Po/w (WLOGP) : | 2.36 |
Log Po/w (MLOGP) : | 1.43 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.345 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.31 |
Solubility : | 0.843 mg/ml ; 0.00492 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.03 |
Solubility : | 0.0159 mg/ml ; 0.0000931 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.13 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
75% | at 150℃; for 30 h; Green chemistry | Accurately weigh 0.005mmol (l. Lmg) of the transition metal, add 10mL has been put into the magnetic stirrer Young's reaction tube, The oxygen reaction was carried out in the Young's reaction tube, and the reaction was carried out under oxygen conditions. The syringe was applied to the Young's reaction tube0.04 mmol of co-catalyst I, 0.08 mmol of co-catalyst II, 0.2 mmol of 4-formylanilide and 1 ml of anhydrous BAlcohol, the Young's reaction tube was placed on a magnetic stirrer and stirred at 150 ° C for 30 h. After completion of the reaction, the pH of the reaction solution was adjustedFor the neutral, the reaction solution for post-processing, 2-methyl-6-formyl quinoline pure product, the yield of 75percent. |
[ 904886-12-0 ]
Benzo[h]quinoline-2-carbaldehyde
Similarity: 0.84