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[ CAS No. 618442-57-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 618442-57-2
Chemical Structure| 618442-57-2
Structure of 618442-57-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 618442-57-2 ]

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Product Details of [ 618442-57-2 ]

CAS No. :618442-57-2 MDL No. :MFCD28015750
Formula : C30H35B2NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BMKVLWGCSCKZTD-UHFFFAOYSA-N
M.W : 495.23 Pubchem ID :12177223
Synonyms :

Calculated chemistry of [ 618442-57-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 153.73
TPSA : 41.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.97
Log Po/w (WLOGP) : 5.38
Log Po/w (MLOGP) : 3.43
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.48
Solubility : 0.0000163 mg/ml ; 0.0000000328 mol/l
Class : Poorly soluble
Log S (Ali) : -7.66
Solubility : 0.0000108 mg/ml ; 0.0000000217 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.68
Solubility : 0.000000105 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.06

Safety of [ 618442-57-2 ]

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

Application In Synthesis of [ 618442-57-2 ]

* 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 [ 618442-57-2 ]

[ 618442-57-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 61676-62-8 ]
  • [ 57103-20-5 ]
  • [ 618442-57-2 ]
  • 2
  • [ 406461-39-0 ]
  • [ 618442-57-2 ]
  • 3,6-bis-[2-(4-<i>tert</i>-butyl-phenyl)-pyrimidin-5-yl]-9-phenyl-9<i>H</i>-carbazole [ No CAS ]
  • 3
  • [ 1829-28-3 ]
  • [ 618442-57-2 ]
  • [ 915224-45-2 ]
  • 4
  • [ 618442-57-2 ]
  • C60H45N [ No CAS ]
  • 5
  • [ 618442-57-2 ]
  • (2-{6-[2-(hydroxy-di-<i>p</i>-tolyl-methyl)-phenyl]-9-phenyl-9<i>H</i>-carbazol-3-yl}-phenyl)-di-<i>p</i>-tolyl-methanol [ No CAS ]
  • 6
  • [ 61676-62-8 ]
  • [ 618442-57-2 ]
YieldReaction ConditionsOperation in experiment
Example 21 Preparation of a Poly(carbazole-co-phenylene) Block-Copolymer Part A Synthesis of 9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole A 2L flask was charged with 600 mL dry THF and 3,6-dibromo-9-phenylcarbazole (60 g, 0.15 mole). This was cooled to -78° C. with an acetone-dry ice bath. n-Butyllithium (138 mL of a 2.5M solution in hexanes, 0.34 mole) was added drop-wise via syringe. The reaction was stirred for 20 minutes and then warmed to -50° C. The temperature was reduced to -78° C. and 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (64 g, 0.34 mole) added via syringe at such a rate as to maintain the temperature below -60° C. The temperature was maintained at -78° C. for two hours and then poured into an aqueous solution of ammonium acetate (90 g in 2100 mL water). The layers were phase separated and the aqueous phase extracted with methy tert-butyl ketone (2*200 mL). The combined organic phase and extracts were washed with brine (2*200 mL) and dried over magnesium sulfate. Concentration and re-crystallization of the resulting solid from acetone gave pure 9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PBTDC).
  • 7
  • [ 109-72-8 ]
  • [ 61676-62-8 ]
  • [ 57103-20-5 ]
  • [ 618442-57-2 ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; In tetrahydrofuran; water; acetone; Part B: Synthesis of 9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole A 2 L flask was charged with 600 mL dry THF and 3,6-dibromo-9-phenylcarbazole (60 g, 0.15 mole). This was cooled to -78° C. with an acetone-dry ice bath. n-Butyllithium (138 mL of a 2.5M solution in hexanes, 0.34 mole) was added drop-wise via syringe. The reaction was stirred for 20 minutes and then warmed to -50° C. The temperature was reduced to -78° C. and 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (64 g, 0.34 mole) added via syringe at such a rate as to maintain the temperature below -60° C. The temperature was maintained at -78° C. for two hours and then poured into an aqueous solution of ammonium acetate (90 g in 2100 mL water). The layers were phase separated and the aqueous phase extracted with methyl-t-butyl ether (2*200 mL). The combined organic phase and extracts were washed with brine (2*200 mL) and dried over magnesium sulfate. Concentration and re-crystallization of the solid obtained from acetone gave pure 9-phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole. This compound can be used to modify the hole transport properties of for example the compound of Example 17. To do this 9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is used in place of 2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane in Example 17.
  • 8
  • [ 171408-76-7 ]
  • [ 618442-57-2 ]
  • [ 1004758-60-4 ]
  • 9
  • [ 2620-76-0 ]
  • [ 618442-57-2 ]
  • [ 1258780-50-5 ]
  • 10
  • [ 591-50-4 ]
  • [ 618442-57-2 ]
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