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[ CAS No. 1714-29-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1714-29-0
Chemical Structure| 1714-29-0
Structure of 1714-29-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1714-29-0 ]

CAS No. :1714-29-0 MDL No. :MFCD00015767
Formula : C16H9Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :HYGLETVERPVXOS-UHFFFAOYSA-N
M.W : 281.15 Pubchem ID :159627
Synonyms :

Calculated chemistry of [ 1714-29-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.85
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 5.68
Log Po/w (WLOGP) : 5.35
Log Po/w (MLOGP) : 5.28
Log Po/w (SILICOS-IT) : 5.44
Consensus Log Po/w : 4.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.86
Solubility : 0.00039 mg/ml ; 0.00000139 mol/l
Class : Moderately soluble
Log S (Ali) : -5.45
Solubility : 0.00101 mg/ml ; 0.00000359 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.43
Solubility : 0.0000104 mg/ml ; 0.0000000371 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1714-29-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1714-29-0 ]

* 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 [ 1714-29-0 ]

[ 1714-29-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1714-29-0 ]
  • [ 69655-76-1 ]
  • C144H88O12Si8 [ No CAS ]
  • 2
  • [ 870774-25-7 ]
  • [ 1714-29-0 ]
  • 1-(4-naphthalene-1-yl-phenyl)pyrene [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 8h;Heating / reflux; (Synthesis of Compound (AN-2)) (1) Synthesis of Intermediate [1-bromo-6-(4-naphthalene-1-yl-phenyl) pyrene] 7.4 g of 4-(naphthalene-1-yl) phenyl boronic acid prepared by a well known method and 7.0 g of conventional 1-bromopyrene were dissolved in 80 ml of dimethoxyethane (DME). Subsequently, 0.58 g of tetrakistriphenylphosphine palladium and 40 ml of 2M-sodium carbonate aqueous solution were added therein, followed by argon displacement. After heating and refluxing over 8 hours, it was stood to cool and then an organic layer was extracted therefrom by toluene. The organic layer was washed by saturated salt water, followed by drying through anhydrous sodium sulfate, and then the organic solvent was removed by an evaporator. The residue was refined through a silica gel chromatography (a developing solvent: toluene) and then 10.0 g of 1-(4-naphthalene-1-yl-phenyl) pyrene was obtained. (yield: 99 %) 10.0 g of 1-(4-naphthalene-1-yl-phenyl)pyrene obtained was dispersed into 100 ml of dimethyl formaldehyde (DMF), and 5.3 g N-bromosuccinamide (NBS) in DMF solution was dropped therein at room temperature. After stirred over 5 hours, it was left around overnight. After the overnight, 150 ml of water was added to it and the deposited crystal was filtrated, followed by water and ethanol washing of the crystal. The crystal obtained was refined through a silica gel chromatography (a developing solvent: hexane / toluene = 2 / 1) and then 4.5 g of 1-bromo-6-(4-naphthalene-1-yl-phenyl)pyrene (the yield: 38%) and 3.8 g of 1-bromo-8-(4-naphthalene-1-yl-phenyl)pyrene were obtained (the yield: 32%) as the intermediates.
  • 3
  • [ 1714-29-0 ]
  • [ 34907-53-4 ]
  • C26H23BO [ No CAS ]
  • 4
  • [ 1714-29-0 ]
  • [ 5369-19-7 ]
  • N-(3-tert-butylphenyl)-1-pyreneamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
24 g With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 23℃;Inert atmosphere; To a mixture of 21-bromopyrene (21.2 g, 75.3 mmole), 3-tert- butylaniline (12.3 g, 82.4 mmole) in toluene (280 ml) was added Pd2(dba)3 (1.1 g, 1.2 mmole) and tri-tert-butyl-phosphine (0.49 g, 2.4 mmole) followed by addition of sodium tert-butoxide (8.7 g, 90.5 mmole). Resulting mixture was stirred at ambient temperature under nitrogen atmosphere overnight. After that the mixture was stirred with water (20 ml), organic phase passed through a filter filled with basic alumina, Florisil?, silica gel and Celite? eluting with toluene. Toluene evaporated, the reside dissolved in hexanes and precipitate collected after 1 day to give 24 g of the product that was used for the next step without further purification.1H-NMR (toluene-d8, 500 MHz): 1.29 (s, 9H), 5.69 (s, 1H), 6.77 (dd, 1H, J1 = 2 Hz, J2 = 8 Hz), 6.96 (d, 1H, J = 8 Hz), 7.07 (t, 1H, J = 1.5 Hz), 7.15 (t, 1H, J = 8 Hz), 7.73-7.83 (m, 6H), 7.90 (d, 2H, J = 8 Hz), 7.92 (d, 1H, J = 9 Hz), . MS: MH+ = 350.
  • 5
  • [ 1714-29-0 ]
  • [ 5369-19-7 ]
  • N2,N9-di(3-tert-butylphenyl)-N2,N9-bis-1-pyrenylnaphtho[2,1-b:6,5-b']bisbenzofuran-2,9-diamine [ No CAS ]
  • 6
  • [ 890042-13-4 ]
  • [ 1714-29-0 ]
  • 2-(pyren-1-yl)triphenylene [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.3 g With (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); tetrabutylammomium bromide; potassium carbonate; In water; for 2h;Reflux; Inert atmosphere; In a nitrogen atmosphere, <strong>[890042-13-4]4,4,5,5-tetramethyl-2-(triphenylen-2-yl)-1,3,2-dioxaborolane</strong> (3.0 g), 1-bromopyrene (2.2 g), chlorophenylallyl [1,3-bis(2,6-diisopropylphenyl) imidazol-2-ylidene] palladium(II) (25 mg) as a palladium catalyst, potassium carbonate (2.2 g), tetrabutylammonium bromide (TBAB, 0.8 g), cyclopentyl methyl ether (CPME, 20 mL), and water (2 mL) were put in a flask and heated and stirred at a reflux temperature for two hours. After the reaction, the reaction solution was cooled. Water was added thereto, and the resulting mixture was stirred. Thereafter, the precipitate was filtered. The precipitate was dried, then heated and dissolved in chlorobenzene, and then filtered through a silica gel short pass column (eluent: toluene). The eluate was concentrated to obtain a solid. The solid was filtered and dried, and then subjected to sublimation purification to obtain compound (2-350) (3.3 g). The structure of compound ( 2-350) thus obtained was identified by NMR measurement. 1H-NMR (CDCl3): 7.6 to 7.7 (m, 4H), 7.9 (dd, 1H), 8.0 (m, 2H), 8.1 to 8.2 (m, 4H), 8.2 (m, 1H), 8.3 (m, 2H), 8.7 to 8.8 (m, 4H), 8.8 (d, 1H), 8.9 (d, 1H)
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