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[ CAS No. 256652-04-7 ] {[proInfo.proName]}

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Chemical Structure| 256652-04-7
Chemical Structure| 256652-04-7
Structure of 256652-04-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 256652-04-7 ]

CAS No. :256652-04-7 MDL No. :MFCD05663868
Formula : C16H19BO2 Boiling Point : -
Linear Structure Formula :C10H7BO2C2(CH3)4 InChI Key :SPPZBAGKKBHZRW-UHFFFAOYSA-N
M.W : 254.13 Pubchem ID :10753409
Synonyms :

Calculated chemistry of [ 256652-04-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.42
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0111 mg/ml ; 0.0000437 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0141 mg/ml ; 0.0000555 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000536 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 256652-04-7 ]

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 [ 256652-04-7 ]

* 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 [ 256652-04-7 ]

[ 256652-04-7 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 3857-83-8 ]
  • [ 25015-63-8 ]
  • [ 256652-04-7 ]
  • 2
  • [ 91-58-7 ]
  • [ 73183-34-3 ]
  • [ 256652-04-7 ]
YieldReaction ConditionsOperation in experiment
82% With (2,2,2-trifluoroethoxy)trimethylsilane; cesium fluoride; dichlorobis(trimethylphosphine)nickel; In tetrahydrofuran; at 100℃; for 2h;Inert atmosphere; Sealed tube; Under an argon atmosphere,2.8 mg (0.01 mmol) of dichlorobis (trimethylphosphine) nickel,81.5 mg (0.5 mmol) of 2-chloronaphthalene,152 mg (1.0 mmol) of cesium fluoride,140 mg (0.55 mmol) of 4,4,5,5,4 ', 4', 5 ', 5'-octamethyl-2,2'-bi (1,3,2-dioxaborolanyl)180 mg (1.05 mmol) of trimethyl (2,2,2-trifluoroethoxy) silane and 0.5 mL of tetrahydrofuran were added and sealed,Followed by stirring at 100 C. for 2 hours.After the reaction vessel was cooled to room temperature, 1 mL of a saturated aqueous solution of ammonium chloride was added, and the mixture was extracted three times with 8 mL of ethyl acetate, and the obtained organic phases were combined.The solvent was distilled off under reduced pressure, and the residue was purified using silica gel column chromatography (hexane: chloroform: ethyl acetate = 16: 4: 0 to 16: 4: 1)104 mg (white solid, yield 82%) of 2- (2-naphthyl) -4,4,5,5-tetramethyl-1,3,2-dioxaborolane was obtained
  • 3
  • [ 612-55-5 ]
  • [ 25015-63-8 ]
  • [ 256652-04-7 ]
  • 5
  • [ 3857-83-8 ]
  • [ 256652-04-7 ]
  • [ 612-78-2 ]
  • 6
  • [ 3857-83-8 ]
  • 4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
  • [ 256652-04-7 ]
  • 7
  • [ 25240-59-9 ]
  • [ 3857-83-8 ]
  • [ 256652-04-7 ]
  • 8
  • [ 256652-04-7 ]
  • [ 580-13-2 ]
  • 10
  • [ 75-09-2 ]
  • [ 108-24-7 ]
  • [ 256652-04-7 ]
  • [ 867182-11-4 ]
  • 11
  • 6-bromo-6'-[(R)-2,2'-dimethoxy-1,1'-binaphthyl-6-]-2,2'-bipyridine [ No CAS ]
  • [ 256652-04-7 ]
  • 6-[(R)-2,2'-dimethoxy-1,1'-binaphthyl-6-]-6'-(2-naphthyl)-2,2'-bipyridine [ No CAS ]
  • 12
  • [ 91-20-3 ]
  • [ 73183-34-3 ]
  • 4,4,5,5-tetramethyl-2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-7-yl)-1,3,2-dioxaborolane [ No CAS ]
  • 4,4,5,5-tetramethyl-2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-6-yl)-1,3,2-dioxaborolane [ No CAS ]
  • [ 256652-04-7 ]
  • 13
  • [ 1005495-05-5 ]
  • [ 1005495-06-6 ]
  • [ 256652-04-7 ]
  • C41H25N [ No CAS ]
  • C41H25N [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 1h;Heating / reflux; (2) Synthesis of Exemplified Compound No. 1536 <n="152"/> <n="153"/>Under a nitrogen atmosphere, 0.30 g (0.62 mmol) of the mixture of Intermediate Compounds 4 and 5, 0.11 g (0.62 mmol) of 4 , 4 , 5, 5-tetramethyl-2- (naphthalen-2- yl)-l, 3,2-dioxaborolane, and 0.04 g (0.03 mmol) of tetrakistriphenylphosphinepalladium were suspended in the mixed solvent of 15 mL of toluene, 8 mL of ethanol, and 6 mL of a 10% aqueous solution of sodium carbonate. The resultant solution was stirred under heat and reflux for 1 hour, and the disappearance of Intermediate Compounds 4 and 5 was observed. After that, the resultant was cooled to room temperature, and water was added to the resultant to stop the reaction. An organic layer was separated, and was then washed with water twice. After that, the solvent was removed by distillation. The resultant residue was purified by silica gel column chromatography (toluene : ethyl acetate = 10 : 1), whereby 0.192 g of the mixture of Exemplified Compounds 1536 containing Exemplified Compounds 1536-1 and 1536-2 at a composition ratio of 1 : 1 was obtained.Matrix-assisted laser desorption/ionization time- of-flight mass spectrometry (MALDI-TOF MS) identified 531.9 as the M+ of the compound.Further, NMR measurement identified the structure of the compound (FIG. 9) .The PL spectrum of a solution (1.0 * 10~5 mol/L) of Exemplified Compound 1536 in toluene was measured. <n="154"/>As a result, a blue light emission spectrum having a light emission peak at 439 nm, a half width of 59 nm, and an excellent color purity was shown (FIG. 15) .
  • 14
  • [ 3240-34-4 ]
  • [ 256652-04-7 ]
  • naphthalen-2-yl(phenyl)iodonium tetrafluoroborate [ No CAS ]
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