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CAS No. : | 51761-16-1 | MDL No. : | MFCD01712258 |
Formula : | C10H10ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VDFLTUHMDULKQC-UHFFFAOYSA-N |
M.W : | 195.65 | Pubchem ID : | 19986891 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.34 |
TPSA : | 46.25 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) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.38 |
Log Po/w (WLOGP) : | 2.94 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 1.77 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.148 mg/ml ; 0.000756 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.199 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.13 |
Solubility : | 0.146 mg/ml ; 0.000748 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With sodium methylate; In N-methyl-acetamide; methanol; water; | EXAMPLE 7 7-(2-quinolinylmethoxy)-2-naphthalenamine To a suspension of 40.0 g <strong>[51761-16-1]7-amino-2-naphthol hydrochloride</strong> (205 mmol) in 250 mL methanol under nitrogen is added 451 mL of 0.91N sodium methoxide (410 mmol) in methanol. After 1 hour of stirring, the solvent is removed and the residue is taken up in 500 mL dimethylformamide and cooled to 10 C. under nitrogen. A solution of 36.3 g 2-(chloromethyl)quinoline (205 mmol) in 200 mL dimethylformamide is added. After stirring overnight at ambient temperature, the reaction is stripped of solvent, water is added and the precipitate is filtered off, dried and recrystallized from toluene to afford 31.1 g (62%) of white crystals, which is further purified by filtration through Florisil. Recrystallization from toluene affords white crystals, m.p. 164.5-166.0 C. Analysis for: C20 H16 N2 O: Calculated: C, 79.97; H, 5.37; N, 9.33. Found: C, 80.07; H, 5.33; N, 9.10. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; In ethyl acetate; | STR90 32.5 g (0.15 mol) of 3-chloro-4,5-difluoro-benzotrifluoride are added to a mixture, heated to 120 C., of 35.3 g (0.15 mol) of <strong>[51761-16-1]7-hydroxy-2-naphthylamine hydrochloride</strong>, 20.1 g (0.36 mol) of potassium hydroxide (powder) and 300 ml of dimethyl sulphoxide, with stirring, and the reaction mixture is stirred at 120 C. for 20 hours. The mixture is then concentrated at 1 mbar, and the residue is dissolved in ethyl acetate, washed with water, dried with sodium sulphate and filtered. The solvent is carefully removed from the filtrate by distillation under a waterpump vacuum. 42.7 g (80% of theory) of 7-(2-chloro-6-fluoro-4-trifluoromethyl-phenoxy)-2-naphthylamine are obtained as an oily residue. 1 H-NMR (CDCl3, delta): 6.85 (d), 6.95 (d), 7.60 (d). |
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