Home Cart 0 Sign in  

[ CAS No. 14984-68-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14984-68-0
Chemical Structure| 14984-68-0
Structure of 14984-68-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 14984-68-0 ]

Related Doc. of [ 14984-68-0 ]

Alternatived Products of [ 14984-68-0 ]

Product Details of [ 14984-68-0 ]

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

Calculated chemistry of [ 14984-68-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.97

Safety of [ 14984-68-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14984-68-0 ]

* 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.

  • Downstream synthetic route of [ 14984-68-0 ]

[ 14984-68-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 14984-68-0 ]
  • 1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]piperidinone [ No CAS ]
  • 2
  • [ 3040-44-6 ]
  • [ 134-83-8 ]
  • [ 14984-68-0 ]
YieldReaction ConditionsOperation 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%.
  • 3
  • [ 1932-03-2 ]
  • [ 119-56-2 ]
  • [ 14984-68-0 ]
YieldReaction ConditionsOperation 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%.
  • 4
  • [ 98-10-2 ]
  • [ 14984-68-0 ]
  • [ 2844468-62-6 ]
YieldReaction ConditionsOperation 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;
Same Skeleton Products
Historical Records

Similar Product of
[ 14984-68-0 ]

Chemical Structure| 3703-76-2

A666810[ 3703-76-2 ]

1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine

Reason: Free-salt

Related Functional Groups of
[ 14984-68-0 ]

Aryls

Chemical Structure| 3703-76-2

[ 3703-76-2 ]

1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine

Similarity: 1.00

Chemical Structure| 59767-13-4

[ 59767-13-4 ]

1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride

Similarity: 0.94

Chemical Structure| 1708288-71-4

[ 1708288-71-4 ]

3-(1-(3-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 1707378-69-5

[ 1707378-69-5 ]

3-(1-(4-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 511-46-6

[ 511-46-6 ]

2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-diethylethanamine

Similarity: 0.85

Chlorides

Chemical Structure| 3703-76-2

[ 3703-76-2 ]

1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine

Similarity: 1.00

Chemical Structure| 59767-13-4

[ 59767-13-4 ]

1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride

Similarity: 0.94

Chemical Structure| 1708288-71-4

[ 1708288-71-4 ]

3-(1-(3-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 1707378-69-5

[ 1707378-69-5 ]

3-(1-(4-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 511-46-6

[ 511-46-6 ]

2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-diethylethanamine

Similarity: 0.85

Ethers

Chemical Structure| 3703-76-2

[ 3703-76-2 ]

1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine

Similarity: 1.00

Chemical Structure| 59767-13-4

[ 59767-13-4 ]

1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride

Similarity: 0.94

Chemical Structure| 1708288-71-4

[ 1708288-71-4 ]

3-(1-(3-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 1707378-69-5

[ 1707378-69-5 ]

3-(1-(4-Chlorophenyl)ethoxy)pyrrolidine

Similarity: 0.86

Chemical Structure| 511-46-6

[ 511-46-6 ]

2-(1-(4-Chlorophenyl)-1-phenylethoxy)-N,N-diethylethanamine

Similarity: 0.85

Related Parent Nucleus of
[ 14984-68-0 ]

Piperidines

Chemical Structure| 3703-76-2

[ 3703-76-2 ]

1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine

Similarity: 1.00

Chemical Structure| 1220033-10-2

[ 1220033-10-2 ]

3-((4-Chlorobenzyl)oxy)piperidine hydrochloride

Similarity: 0.82

Chemical Structure| 1185301-25-0

[ 1185301-25-0 ]

3-((3-Chlorobenzyl)oxy)piperidine hydrochloride

Similarity: 0.82

Chemical Structure| 1289387-61-6

[ 1289387-61-6 ]

3-((3,4-Dichlorobenzyl)oxy)piperidine hydrochloride

Similarity: 0.80

Chemical Structure| 65214-86-0

[ 65214-86-0 ]

4-Diphenylmethoxypiperidine hydrochloride

Similarity: 0.78