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[ CAS No. 136630-39-2 ] {[proInfo.proName]}

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Chemical Structure| 136630-39-2
Chemical Structure| 136630-39-2
Structure of 136630-39-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 136630-39-2 ]

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Product Details of [ 136630-39-2 ]

CAS No. :136630-39-2 MDL No. :MFCD09033507
Formula : C12H7Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :QPTWWBLGJZWRAV-UHFFFAOYSA-N
M.W : 325.00 Pubchem ID :11151503
Synonyms :
Chemical Name :2,7-Dibromo-9H-carbazole

Calculated chemistry of [ 136630-39-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.2
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 4.77
Log Po/w (WLOGP) : 4.85
Log Po/w (MLOGP) : 4.16
Log Po/w (SILICOS-IT) : 4.88
Consensus Log Po/w : 4.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.00102 mg/ml ; 0.00000315 mol/l
Class : Moderately soluble
Log S (Ali) : -4.83
Solubility : 0.00478 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.64
Solubility : 0.0000746 mg/ml ; 0.00000023 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 136630-39-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 136630-39-2 ]

* 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 [ 136630-39-2 ]

[ 136630-39-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 136630-39-2 ]
  • [ 871696-12-7 ]
  • 2
  • toluene-4-sulfonic acid 1-octyl-nonyl ester [ No CAS ]
  • [ 136630-39-2 ]
  • [ 955964-73-5 ]
YieldReaction ConditionsOperation in experiment
90% 9-Heptadecanyl-2,7-dibromocarbazole (9): 2,7-dibromo-9-H-carbazole (4 g, 12 mmol) and potassium hydroxide (0.84 g, 17.8 mmol) were solubilized in dry DMSO (40 mL). The reaction mixture was heated at 80 C for 1 h before adding dropwise a solution of 9-Heptadecane p-toluenesulfonate (6.4 g, 15.6 mmol) in 60 mL of dry DMSO. After cooling down at room temperature, the reaction mixture was poured into 300 mL of water and extracted three times with 100 mL of diethylether, dried over magnesium sulfate and the solvent was removed under vacuum. The white powder was purified by flash chromatography in cyclohexane to afford white crystals (yield: 90%). 1H NMR (400 MHz, CDCl3): delta (ppm) 7.5 (s, 2H); 7.27 (s, 2H); 7.12 (m, 2H), 4.48 (tt, J = 10.1, 5.1 Hz, 1H); 2.20 (m, 2H); 1.83 (m, 2H) 1.32-1.02 (m, 28H); 0.83 (t, J = 7.0 Hz, 6H). 13C NMR (100 MHz, CDCl3): delta (ppm) 125.61; 125.23; 120.43; 118.54; 111.70, 108.87, 56.43; 33.85; 31.89; 29.53; 29.43; 29.30; 26.94; 22.73; 14.20. HRMS (EI+, m/z) [M]+ calculated (%) for C29H41Br2N: 561.16057, found 561.16261.
78% With potassium hydroxide; In dimethyl sulfoxide; for 24h; After loading the compound f-2 (1g) To a round flask, place the compound 4-f (1.9g, 1.5eq). And after inserting the KOH (1g, 5eq) above, it is injected DMSO as a solvent. And then stirred for 24 hours, the organic layer was extracted with MC and the salt water to remove the remaining water over anhydrous magnesium sulfate and, after evaporation of the solvent was recrystallized from a MC and MeOH as a white solid 2,7-dibromo-9- (heptadecane and the -9-yl) -9H-carbazole (compound f-5) obtained. (Yield: 78%)
  • 3
  • [ 629-04-9 ]
  • [ 136630-39-2 ]
  • [ 1173071-58-3 ]
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