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[ CAS No. 955964-73-5 ] {[proInfo.proName]}

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Chemical Structure| 955964-73-5
Chemical Structure| 955964-73-5
Structure of 955964-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 955964-73-5 ]

CAS No. :955964-73-5 MDL No. :MFCD16619379
Formula : C29H41Br2N Boiling Point : -
Linear Structure Formula :- InChI Key :HRUNMSCVUSIWQM-UHFFFAOYSA-N
M.W : 563.45 Pubchem ID :53400972
Synonyms :

Calculated chemistry of [ 955964-73-5 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.59
Num. rotatable bonds : 15
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 153.02
TPSA : 4.93 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -0.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.69
Log Po/w (XLOGP3) : 12.61
Log Po/w (WLOGP) : 11.36
Log Po/w (MLOGP) : 7.79
Log Po/w (SILICOS-IT) : 10.46
Consensus Log Po/w : 9.78

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.59
Solubility : 0.0000000145 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -12.74
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -12.07
Solubility : 0.0000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.39

Safety of [ 955964-73-5 ]

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

Application In Synthesis of [ 955964-73-5 ]

* 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.

  • Upstream synthesis route of [ 955964-73-5 ]
  • Downstream synthetic route of [ 955964-73-5 ]

[ 955964-73-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 61676-62-8 ]
  • [ 955964-73-5 ]
  • [ 958261-51-3 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2 h;
Stage #2: at 20℃; for 44 h;
Compound f-5 (5.0 g, 9.0 mmol) into a round bottom flask in a vacuum caught after 4 Holding time Vacuum THF (150mL) into the dissolve. at -78 °C n-butyllithium (2.0M in Hexanes, 11.26mL) was slowly added after the mixture was stirred for two hours. 2 hours later, 2-isopropoxy -4,4,5,5- tetramethyl 1-1,3,2- Sabo dioxane was added to lane (5.52mL) slowly and stirred for 4 hours and allowed to react for 40 hours at room temperature. After completion of the reaction it was cooled with methanol and methylene chloride to remove the remaining moisture in the salt water over anhydrous magnesium sulfate (MgSO4), extract the organic layer and then rotary evaporated to end with ethyl acetate-hexane 1: 9 to 9 column with a solid-state to yield (heptadecane-9-yl)-2,7-bis (4,4,5,5-tetramethyl-1,3,2-dioxaborane-2-yl) -9Hcarbazole (compound F) (yield: 70percent ).
Reference: [1] Macromolecules, 2012, vol. 45, # 21, p. 8658 - 8664
[2] Patent: KR101495152, 2015, B1, . Location in patent: Paragraph 0164; 0180-0181
[3] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 24, p. 5011 - 5022
[4] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[5] New Journal of Chemistry, 2011, vol. 35, # 6, p. 1327 - 1334
[6] Polymer, 2010, vol. 51, # 14, p. 3196 - 3202
  • 2
  • [ 955964-73-5 ]
  • [ 73183-34-3 ]
  • [ 958261-51-3 ]
Reference: [1] Macromolecules, 2010, vol. 43, # 22, p. 9376 - 9383
  • 3
  • [ 136630-39-2 ]
  • [ 955964-73-5 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With potassium hydroxide In dimethyl sulfoxide at 80℃; for 1 h;
Stage #2: Heating
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: 90percent). 1H NMR (400 MHz, CDCl3): δ (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): δ (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 (percent) for C29H41Br2N: 561.16057, found 561.16261.
78% With potassium hydroxide In dimethyl sulfoxide for 24 h; 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: 78percent)
Reference: [1] Polymer, 2017, vol. 119, p. 274 - 284
[2] Macromolecules, 2010, vol. 43, # 22, p. 9376 - 9383
[3] Patent: KR101495152, 2015, B1, . Location in patent: Paragraph 0164; 0177-0178
[4] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[5] Journal of Polymer Science, Part A: Polymer Chemistry, 2015, vol. 53, # 17, p. 2059 - 2068
[6] Macromolecules, 2012, vol. 45, # 21, p. 8658 - 8664
  • 4
  • [ 624-08-8 ]
  • [ 955964-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[2] Patent: KR101495152, 2015, B1,
[3] Polymer, 2017, vol. 119, p. 274 - 284
  • 5
  • [ 92-86-4 ]
  • [ 955964-73-5 ]
Reference: [1] Patent: KR101495152, 2015, B1,
[2] Polymer, 2017, vol. 119, p. 274 - 284
  • 6
  • [ 439797-69-0 ]
  • [ 955964-73-5 ]
Reference: [1] Patent: KR101495152, 2015, B1,
[2] Polymer, 2017, vol. 119, p. 274 - 284
  • 7
  • [ 111-83-1 ]
  • [ 955964-73-5 ]
Reference: [1] Polymer, 2017, vol. 119, p. 274 - 284
  • 8
  • [ 17049-49-9 ]
  • [ 955964-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[2] Patent: KR101495152, 2015, B1,
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