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[ CAS No. 198964-46-4 ] {[proInfo.proName]}

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Chemical Structure| 198964-46-4
Chemical Structure| 198964-46-4
Structure of 198964-46-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 198964-46-4 ]

CAS No. :198964-46-4 MDL No. :MFCD03427216
Formula : C29H40Br2 Boiling Point : -
Linear Structure Formula :C13H6Br2((CH2)7CH3)2 InChI Key :CYKLQIOPIMZZBZ-UHFFFAOYSA-N
M.W : 548.44 Pubchem ID :5215321
Synonyms :

Calculated chemistry of [ 198964-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.59
Num. rotatable bonds : 14
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 147.08
TPSA : 0.0 ?2

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) : -0.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.57
Log Po/w (XLOGP3) : 13.39
Log Po/w (WLOGP) : 10.98
Log Po/w (MLOGP) : 8.45
Log Po/w (SILICOS-IT) : 11.38
Consensus Log Po/w : 10.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -11.04
Solubility : 0.000000005 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.45
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -13.08
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.1

Safety of [ 198964-46-4 ]

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

Application In Synthesis of [ 198964-46-4 ]

* 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 [ 198964-46-4 ]

[ 198964-46-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 267221-88-5 ]
  • [ 198964-46-4 ]
  • [ 850153-27-4 ]
YieldReaction ConditionsOperation in experiment
77% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; at 80℃; for 12h;Inert atmosphere; Under nitrogen protection, add to a 300ml two-neck flask2,7-dibromo-9,9-dioctylfluorene(5.48g, 10mmol),4-(4,4,5,5-tetramethyl-1,3-dioxa-2-boryl)triphenylamine(2.89 g, 10 mmol), potassium carbonate (3.45 g,25mmol), tetrakis(triphenylphosphine)palladium (0.58g, 0.5mmol), 12ml deionized water and 120ml toluene, heating to 80C12 hours.After the reaction was completed, the product was extracted with methylene chloride and washed three times with a saturated aqueous solution of sodium chloride. After removing the solvent of the organic phase, the crude product was eluted with a mixture of petroleum ether:dichloromethane = 8:1 (v/v). Purification by column chromatography gave 5.51 g of a nearly white solid with a yield of 77%.
74.2% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; at 90℃;Inert atmosphere; As shown in Scheme 1, the triphenylamine 4-borate (0.371 g, 1 mmol) and 9,9-dioctyl-2,7-dibromofluorene (1.192 g, 2 mmol) were dissolved in 15 mL of toluene, into which K2CO3 water solution (2 M, 10 mL) was dropped. Then, tetrakistriphenylphosphine palladium (Pd(PPh3)4) (0.057 g, 0.05 mmol) was added to the above reaction mixture. After refluxing for 4 h under nitrogen protection, the reaction mixture was poured into water and extracted with dichloromethane. The collected organic layer was dried over anhydrous MgSO4 and concentrated under reduced pressure. Finally, the resultant residue was purified by silica gel column chromatography using mixture eluents of ethyl acetate and hexane (1:20, v/v), which afforded M1 as intermediate product (0.3123 g, 74.2%, C47H54BrN: C 79.22, H 7.59, Br 11.22, N 1.97; found: C 79.17, H7.72, Br 11.22, N 1.97). 1H NMR (600 MHz, DMSO) δ 7.86 (d, J = 7.9 Hz, 1H), 7.77 (d, J = 8.1 Hz, 1H), 7.72 (d, J = 1.3 Hz, 1H), 7.64 (ddd, J = 16.5, 10.7, 8.7 Hz, 4H), 7.51 (dd, J = 8.0, 1.8 Hz, 1H), 7.36-7.29 (m, 4H), 7.10-7.02 (m, 8H), 2.04 (tt, J = 13.3, 8.3 Hz, 4H), 1.25-0.95 (m, 20H), 0.75 (t, J = 7.2 Hz, 6H), 0.49 (s, 4H). 13C NMR (101 MHz, CDCl3) δ 153.15, 151.59, 150.98, 147.68, 147.63, 147.17, 147.00, 139.93, 139.87, 139.73, 139.32, 138.86, 135.63, 135.31, 129.94, 129.27, 128.99, 127.76, 127.27, 126.10, 125.63, 125.50, 124.37, 124.32, 124.28, 124.13, 124.04, 123.93, 122.94, 122.87, 122.79, 122.64, 120.97, 120.86, 120.02, 119.89, 58.36, 55.44, 55.19, 40.47, 40.30, 31.75, 30.02, 29.93, 29.18, 29.15, 23.69, 22.58, 18.38, 14.06.
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