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[ CAS No. 1015460-59-9 ] {[proInfo.proName]}

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Chemical Structure| 1015460-59-9
Chemical Structure| 1015460-59-9
Structure of 1015460-59-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1015460-59-9 ]

CAS No. :1015460-59-9 MDL No. :MFCD18803689
Formula : C11H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JYFKMOCKASWCPZ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :71079324
Synonyms :

Calculated chemistry of [ 1015460-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.3
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0274 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.131 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.44
Solubility : 0.000889 mg/ml ; 0.0000036 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1015460-59-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1015460-59-9 ]

* 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 [ 1015460-59-9 ]

[ 1015460-59-9 ] Synthesis Path-Downstream   1~4

  • 1
  • N-acetyl-3-bromo-4-piperidone hydrobromide [ No CAS ]
  • [ 27246-81-7 ]
  • [ 244-69-9 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
  • 2
  • [ 62829-47-4 ]
  • [ 27246-81-7 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
  • 3
  • [ 72287-26-4 ]
  • [ 1015460-59-9 ]
  • 14-((5-bromopyridin-2-yl)oxy)-3,6,9,12-tetraoxatetradecan-1-ol [ No CAS ]
  • [ 73183-34-3 ]
  • tert-butyl 17-((5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-yl)oxy)-3,6,9,12,15-pentaoxaheptadecan-1-oate [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With tetrakis(triphenylphosphine) palladium(0); Step 3: tert-butyl 17-((5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-yl)oxy)-3,6,9,12,15-pentaoxaheptadecan-1-oate To a stirred solution of 7-bromo-5H-pyrido[4,3-b]indole (300 mg, 1.22 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (620 mg, 2.44 mmol), and potassium acetate (239 mg, 2.44 mmol) in dioxane (5 ml) was added 1,1'-Bis(diphenylphosphino)ferrocene palladium(II)dichloride (176 mg, 0.24 mmol) at room temperature under nitrogen atmosphere, the mixture was degassed with nitrogen three times. The result mixture was stirred at 90° C. overnight. LCMS showed the reaction was complete. To the reaction mixture were added 14-((5-bromopyridin-2-yl)oxy)-3,6,9,12-tetraoxatetradecan-1-ol (930 mg, 1.83 mmol), aqueous sodium carbonate solution (2N, 3.2 ml) and tetrakis(triphenylphosphine)palladium (70 mg, 0.06 mmol); the mixture was degassed with nitrogen three times. The resulting mixture was stirred at 80° C. for 3 hours under nitrogen atmosphere. The reaction mixture was partitioned between ethyl acetate (30 ml) and water (20 ml). The organic layer was collected and the aqueous layer was extracted with ethyl acetate (20 ml). The combined organic layers were washed with brine (30 ml), dried over anhydrous sodium sulfate, and concentrated under reduced pressure to give a crude residue which was purified by silica gel flash chromatography (eluted with 2percent methanol in dichloromethane) to afford tert-butyl 17-((5-(5H-pyrido[4,3-b]indol-7-yl)pyridin-2-yl)oxy)-3,6,9,12,15-pentaoxaheptadecan-1-oate (260 mg, yield 36percent) as grey oil.
  • 4
  • [ 27246-81-7 ]
  • [ 79099-07-3 ]
  • [ 1015460-59-9 ]
  • [ 1015460-62-4 ]
YieldReaction ConditionsOperation in experiment
To a solution of the mixture of regioisomers from Step A above (1.1 g, 4.4 mmol) in xylene (20 mL) was added manganese(IV)-oxide (3.80 g, 40 mmol). The mixture was stirred at 110 C (internal temperature) overnight. The solid material (Mn02) was filtered off through a paper filter, and the solvents were removed under reduced pressure. The residue was purified on HP-Sil cartridges, by employing a dichloromethane/methanol gradient (100/0 -> 90/10) to obtain a mixture of regioisomers (0.47 g, 43%) (0148) MS (ESI): m/z = 247.19/249.18 [M+H]+
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