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[ CAS No. 106266-06-2 ] {[proInfo.proName]}

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Chemical Structure| 106266-06-2
Chemical Structure| 106266-06-2
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Product Details of [ 106266-06-2 ]

CAS No. :106266-06-2 MDL No. :MFCD00274576
Formula : C23H27FN4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RAPZEAPATHNIPO-UHFFFAOYSA-N
M.W : 410.48 Pubchem ID :5073
Synonyms :
R 64 766;Apexidone;Psychodal
Chemical Name :3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Calculated chemistry of [ 106266-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.52
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 117.71
TPSA : 64.16 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.08
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 4.48
Consensus Log Po/w : 3.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0256 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (Ali) : -3.72
Solubility : 0.078 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.76
Solubility : 0.0000713 mg/ml ; 0.000000174 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.27

Safety of [ 106266-06-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 106266-06-2 ]

* 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 [ 106266-06-2 ]

[ 106266-06-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 106266-06-2 ]
  • [ 130-85-8 ]
  • [ 160390-88-5 ]
YieldReaction ConditionsOperation in experiment
In ethanol; N,N-dimethyl-formamide; at 25 - 30℃; for 5h; 700 ml of dimethyl formamide and 16.6 gm of pamoic acid were charged in the flask. The reaction mixture was stirred for 10 minutes at 25-30°C to obtain clear solution. 35 gm Risperidone solution in 1050 ml ethanol was added to the reaction mixture at 25-30°C. The reaction mixture was stirred further for 5 hours at 25-30°C. The solid was filtered off, washed with 70 ml ethyl alcohol and dried under vacuum at 50-55°C for 12 hours.Dry weight: 42.10 gmDSC: 188°C1 H NMR in accord with structure (400 MHz, DMSO-d6+D20) 8(ppm): 8.22 (2H) s; 8.14-8.16 (2H) d; 8.00-8.03 (2H) d of d; 7.67-7.69 (4H) m; 7.29-7.33 (2H) d of t; 7.14- 7.18 (2H) t; 7.05-7.09 (2H) t; 4.77 (2H) s; 3.81 (4H) t; 3.54 (2H) m; 3.16 3.74 (12 H) m; 2.89-2.91 (4H) m; 2.75-2.78 (4H) t; 2.10-2.15 2.36-2.42 (8H) m; 2.28 (6H) s; 1.75- 1. (8H) m.Elemental analysis (wt percent) calculated for C69H70F2N8O10: C, 68.53; H, 5.83; N, 9.27. Found: C, 68.37; H, 6.00; N, 9.65.The structural characteristics were also confirmed by BRUKER' s SMART APEX Single crystal X-ray CCD Diffractometer.
  • 2
  • [ 106266-06-2 ]
  • [ 130-85-8 ]
  • risperidone hemipamoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
42.1 g In ethanol; N,N-dimethyl-formamide; at 25 - 30℃; for 5.16h; Preparation of Risperidone Hemipamoate 700 ml of dimethyl formamide and 16.6 gm of pamoic acid were charged in the flask. The reaction mixture was stirred for 10 minutes at 25-30° C. to obtain clear solution. 35 gm Risperidone solution in 1050 ml ethanol was added to the reaction mixture at 25-30° C. The reaction mixture was stirred further for 5 hours at 25-30° C. The solid was filtered off, washed with 70 ml ethyl alcohol and dried under vacuum at 50-55° C. for 12 hours. Dry weight: 42.10 gm DSC: 188° C. 1 H NMR in accord with structure (400 MHz, DMSO-d6+D2O) delta(ppm): 8.22 (2H) s; 8.14-8.16 (2H) d; 8.00-8.03 (2H) d of d; 7.67-7.69 (4H) m; 7.29-7.33 (2H) d of t; 7.14-7.18 (2H) t; 7.05-7.09 (2H) t; 4.77 (2H) s; 3.81 (4H) t; 3.54 (2H) m; 3.16 & 3.74 (12 H) m; 2.89-2.91 (4H) m; 2.75-2.78 (4H) t; 2.10-2.15 & 2.36-2.42 (8H) m; 2.28 (6H) s; 1.75-1. (8H) m. Elemental analysis (wt percent) calculated for C69H70F2N8O10: C, 68.53; H, 5.83; N, 9.27. Found: C, 68.37; H, 6.00; N, 9.65.
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