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CAS No. : | 14984-68-0 | MDL No. : | MFCD00079012 |
Formula : | C20H25Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UNPLRYRWJLTVAE-UHFFFAOYSA-N |
M.W : | 366.32 | Pubchem ID : | 161104 |
Synonyms : |
HT-11 hydrochloride
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 107.3 |
TPSA : | 12.47 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.57 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 5.58 |
Log Po/w (WLOGP) : | 5.03 |
Log Po/w (MLOGP) : | 4.18 |
Log Po/w (SILICOS-IT) : | 5.06 |
Consensus Log Po/w : | 3.97 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.6 |
Solubility : | 0.000919 mg/ml ; 0.00000251 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.6 |
Solubility : | 0.000913 mg/ml ; 0.00000249 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.83 |
Solubility : | 0.0000547 mg/ml ; 0.000000149 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.97 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
91.2% | Stage #1: 1-piperidinoethanol; 1-chloro-4-(chloro(phenyl)methyl)benzene With triethylamine In dichloromethane at 20 - 30℃; for 3h; Stage #2: With hydrogenchloride In Isopropyl acetate at 20 - 30℃; for 1h; | 1.1-1.2; 3.1-3.2 Example 1 step 1:In the three-necked reaction flask, add 20g (84.7mmol) of 4-chlorodiphenylchloromethane successively,10.9 g (84.7 mmol) of 2-piperidine ethanol and 80 mL of dichloromethane were added with 10.3 g (101 mmol) of triethylamine under stirring, and then reacted at 20-30° C. for 3 hours. TLC detected that the reaction of the raw materials was completed. The reaction solution was washed twice with water, and the organic phase was spin-dried to obtain an oily compound (II), which was directly used in the next step.Step 2: Dissolve the oil obtained in the previous step in 60 mL of isopropyl acetate, pass hydrogen chloride gas at 20-30 °C, stop until the pH is less than 2, continue stirring at 20-30 °C for 1 hour, and then cool down to 0- Stir at 5°C for 1 hour, filter with suction, wash the filter cake with isopropyl acetate, and dry the wet product under reduced pressure to obtain 28.2 g of white powder with a yield of 91.2%, a purity of 99.8% and a maximum single impurity of 0.05%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89.8% | Stage #1: 2-(piperidin-4-yl)ethyl chloride; (4-chlorophenyl)phenylmethanol With tetra-(n-butyl)ammonium iodide; triethylamine In dichloromethane at 30 - 40℃; for 5h; Stage #2: With hydrogenchloride In ethyl acetate at 20 - 30℃; for 1h; | 2.1-2.2 Example 2 Step 1: To a three-necked reaction flask, add 20 g (91.7 mmol) of 4-chlorodiphenylmethanol, 13.5 g (91.7 mmol) of N-(2-chloroethyl) piperidine, and 0.2 g of tetrabutylammonium iodide in turn and 80 mL of dichloromethane, add 11.2 g (111 mmol) of triethylamine under stirring, and then react at 30 to 40° C. for 5 hours. TLC detects that the reaction of the raw materials is complete. The temperature was lowered to 30°C, washed twice with water and spin-dried to obtain an oily compound (II), which was directly used in the next step.Step 2: Dissolve the oil obtained in the previous step in 60 mL of ethyl acetate, pass hydrogen chloride gas at 20-30 °C, stop until the pH is less than 2, continue stirring at 20-30 °C for 1 hour, and then cool down to 0-5 Stir at °C for 1 hour, filter with suction, wash the filter cake with ethyl acetate, and dry the wet product under reduced pressure to obtain 30.1 g of white powder with a yield of 89.8%, a purity of 99.8%, and a maximum single impurity of 0.06%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82 % | With copper(I) oxide; 4-hydroxy-N-(2-methylnaphthalen-1-yl)picolinamide; caesium carbonate In isopropyl alcohol at 130℃; Inert atmosphere; Schlenk technique; |
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