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[ CAS No. 82632-80-2 ] {[proInfo.proName]}

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Chemical Structure| 82632-80-2
Chemical Structure| 82632-80-2
Structure of 82632-80-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82632-80-2 ]

CAS No. :82632-80-2 MDL No. :MFCD09834716
Formula : C18H6Br6 Boiling Point : -
Linear Structure Formula :- InChI Key :GLHQUXLCQLQNPZ-UHFFFAOYSA-N
M.W : 701.66 Pubchem ID :11083045
Synonyms :

Calculated chemistry of [ 82632-80-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 125.16
TPSA : 0.0 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) : -4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.62
Log Po/w (XLOGP3) : 9.03
Log Po/w (WLOGP) : 9.72
Log Po/w (MLOGP) : 8.6
Log Po/w (SILICOS-IT) : 9.02
Consensus Log Po/w : 8.2

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.43
Solubility : 0.0000000258 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -8.92
Solubility : 0.00000084 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.09
Solubility : 0.0000000006 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.84

Safety of [ 82632-80-2 ]

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 [ 82632-80-2 ]

* 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.

  • Upstream synthesis route of [ 82632-80-2 ]
  • Downstream synthetic route of [ 82632-80-2 ]

[ 82632-80-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 217-59-4 ]
  • [ 82632-80-2 ]
YieldReaction ConditionsOperation in experiment
94.8% With bromine; iron In nitrobenzene at 20 - 210℃; for 3.33 h; Inert atmosphere Under nitrogen, bromine (9.0 mL, 349 mmol) was added dropwise to 9 (3.95 g, 17.3 mmol) and Fe (410 mg, 7.34 mmol) in nitrobenzene (200 mL) with stirring at rt for 20 min and furthermore at 210 °C for 3 h. After cooling the reaction mixture to room temperature, Et2O was added and the precipitate was collected. The solid was washed thoroughly with Et2O, acetone, and CHCl3 to give white powder (11.5 g, 16.4 mmol, 94.8percent). M.p. >300 °C; 1HNMR (300 MHz, CDCl3): δ (ppm) = 8.72 (s, 6H, Ar-H); IR (KBr): νmax(cm-1) = 1585, 1551, 1454, 1365, 1119, 873, 863.
84% at 170℃; for 10 h; Inert atmosphere 5.0 g of triphenylene, 0.49 g of iron powder and 10.1 ml of bromine were added to a reaction vessel purged with nitrogen and heated, followed by stirring at 170 ° C. for 10 hours. After cooling to room temperature, 100 ml of tetrahydrofuran was added and the mixture was further stirred for 0.5 hour. Filtration gave 2, 3, 6, 7, 10, 11-hexabromotriphenylene gray powder13.5 g (yield 84percent) was obtained.
80% With bromine; iron In nitrobenzene Step a) [0222] Triphenylene (1 equivalent) is brominated with 8 equivalents of Br2 in the presence of catalytic amounts of iron in nitrobenzene to obtain 80percent brominated triphenylene derivative.
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 48, p. 17229 - 17232
[2] Tetrahedron, 2015, vol. 71, # 29, p. 4714 - 4721
[3] Journal of Materials Chemistry, 2000, vol. 10, # 7, p. 1519 - 1525
[4] Journal of the American Chemical Society, 2017, vol. 139, # 46, p. 16759 - 16767
[5] Inorganic Chemistry, 2014, vol. 53, # 18, p. 9876 - 9896
[6] Chemistry - A European Journal, 2018, vol. 24, # 18, p. 4671 - 4679
[7] Patent: JP2015/214491, 2015, A, . Location in patent: Paragraph 0085
[8] Patent: US2013/231489, 2013, A1, . Location in patent: Paragraph 0221; 0222
[9] Tetrahedron, 1982, vol. 38, # 6, p. 863 - 867
[10] Angewandte Chemie - International Edition, 2015, vol. 54, # 41, p. 12058 - 12063[11] Angew. Chem., 2015, vol. 127, p. 12226 - 12231,6
[12] Journal of Materials Chemistry A, 2017, vol. 5, # 31, p. 16139 - 16143
  • 2
  • [ 217-59-4 ]
  • [ 7726-95-6 ]
  • [ 82632-80-2 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 7287 - 7292
  • 3
  • [ 84-15-1 ]
  • [ 82632-80-2 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 29, p. 4714 - 4721
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