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[ CAS No. 217-59-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 217-59-4
Chemical Structure| 217-59-4
Structure of 217-59-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 217-59-4 ]

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Product Details of [ 217-59-4 ]

CAS No. :217-59-4 MDL No. :MFCD00001108
Formula : C18H12 Boiling Point : -
Linear Structure Formula :- InChI Key :SLGBZMMZGDRARJ-UHFFFAOYSA-N
M.W : 228.29 Pubchem ID :9170
Synonyms :

Calculated chemistry of [ 217-59-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
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 : 78.96
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 5.49
Log Po/w (WLOGP) : 5.15
Log Po/w (MLOGP) : 5.97
Log Po/w (SILICOS-IT) : 5.09
Consensus Log Po/w : 4.87

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.45
Solubility : 0.000802 mg/ml ; 0.00000351 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00129 mg/ml ; 0.00000565 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.43
Solubility : 0.00000846 mg/ml ; 0.0000000371 mol/l
Class : Poorly soluble

Medicinal Chemistry

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

Safety of [ 217-59-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 217-59-4 ]

* 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 [ 217-59-4 ]

[ 217-59-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 217-59-4 ]
  • [ 82632-80-2 ]
YieldReaction ConditionsOperation in experiment
95% With bromine; iron; In nitrobenzene; at 20 - 205℃; for 18.25h; To a solution of triphenylene (1, 1.07 g, 4.7 mmol) in nitrobenzene (40 mL) with iron powder (100 mg, 1.79 mmol) bromine (2.2 mL, 38.8 mmol) was slowly added over 15 minutes. The solution was then allowed to stand for 16 hours at room temperature. It was heated at 205 C for 2 hours. The mixture was cooled to room temperature and mixed with diethyl ether (150 mL) and filtered. The crude white solid was washed by diethyl ether (3x30 mL) and acetone (3x10 mL). After drying in vacuo for 12 hours, 3.13 g of 2,3,6,7, 10,11-hexabromotriphenylene (yield 95%) was collected. The product was used directly without characterization due to low solubility.
94.8% With bromine; iron; In nitrobenzene; at 20 - 210℃; for 3.33h;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, 94.8%). M.p. >300 C; 1HNMR (300 MHz, CDCl3): delta (ppm) = 8.72 (s, 6H, Ar-H); IR (KBr): numax(cm-1) = 1585, 1551, 1454, 1365, 1119, 873, 863.
84% With bromine; iron; at 170℃; for 10h;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 84%) 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 80% brominated triphenylene derivative.

  • 2
  • [ 217-59-4 ]
  • [ 7726-95-6 ]
  • [ 82632-80-2 ]
  • 3
  • [ 217-59-4 ]
  • [ 890042-13-4 ]
  • 4
  • [ 217-59-4 ]
  • [ 654664-63-8 ]
  • 5
  • [ 76-09-5 ]
  • [ 217-59-4 ]
  • [ 13517-10-7 ]
  • [ 890042-13-4 ]
  • 6
  • [ 217-59-4 ]
  • 2,3,6,7,10-pentabromotriphenylene [ No CAS ]
  • [ 82632-80-2 ]
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