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[ CAS No. 26905-02-2 ] {[proInfo.proName]}

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Chemical Structure| 26905-02-2
Chemical Structure| 26905-02-2
Structure of 26905-02-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26905-02-2 ]

CAS No. :26905-02-2 MDL No. :MFCD03077010
Formula : C11H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :VKQHTSSNSJIMAL-UHFFFAOYSA-N
M.W : 195.69 Pubchem ID :1203613
Synonyms :

Calculated chemistry of [ 26905-02-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.25
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.115 mg/ml ; 0.000587 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.226 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0116 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 26905-02-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26905-02-2 ]

* 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 [ 26905-02-2 ]

[ 26905-02-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 26905-02-2 ]
  • [ 1380392-06-2 ]
  • [ 1380392-05-1 ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In acetonitrile; at 140.0℃; for 1.0h;Microwave irradiation; Sealed tube; Example 10 5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one Compound 4 5-(3-chloropropyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (100 mg; 0.38 mmol) was added to a 5 mL microwave vessel containing a magnetic stir bar. 4-(4-chlorophenyl)piperidine (82.8 mg; 0.42 mmol), potassium carbonate (78.77 mg; 0.57 mmol), and 2 mL of acetonitrile were added to the vessel. The vessel was sealed and heated to 140 C. for 1 hour, after which the solvent was evaporated and the reaction mixture was purified by flash chromatography to yield 5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (110 mg; 0.26 mmol; 70%) [M+1]+=420.
With potassium carbonate; In acetonitrile; Example 10 5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one-Compound 4 5-(3-chloropropyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (100 mg; 0.38 mmol) was added to a 5 mL microwave vessel containing a magnetic stir bar. 4-(4-chlorophenyl)piperidine (82.8 mg; 0.42 mmol), potassium carbonate (78.77 mg; 0.57 mmol), and 2 mL of acetonitrile were added to the vessel. The vessel was sealed and heated to 140 C. for 1 hour, after which the solvent was evaporated and the reaction mixture was purified by flash chromatography to yield 5-(3-(4-(4-chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one (110 mg; 0.26 mmol; 70%) [M+1]+=420.
  • 2
  • [ 26905-02-2 ]
  • [ 521286-38-4 ]
  • [ 1403664-52-7 ]
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