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[ CAS No. 214360-65-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 214360-65-3
Chemical Structure| 214360-65-3
Structure of 214360-65-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 214360-65-3 ]

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Product Details of [ 214360-65-3 ]

CAS No. :214360-65-3 MDL No. :MFCD05863924
Formula : C13H16BF3O2 Boiling Point : No data available
Linear Structure Formula :C(CH3)2C(CH3)2O2B(C6H4CF3) InChI Key :GCQADNWXVSTJQW-UHFFFAOYSA-N
M.W : 272.07 Pubchem ID :2760605
Synonyms :

Calculated chemistry of [ 214360-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.92
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 : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0262 mg/ml ; 0.0000963 mol/l
Class : Moderately soluble
Log S (Ali) : -3.87
Solubility : 0.0366 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00356 mg/ml ; 0.0000131 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 214360-65-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:
Hazard Statements:H302-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 214360-65-3 ]

* 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 [ 214360-65-3 ]

[ 214360-65-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 98-08-8 ]
  • [ 25015-63-8 ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
YieldReaction ConditionsOperation in experiment
General procedure: [RuCl2(p-cymene)]2 (2.3 mg, 3.8 mumol) and TpMe2K (2.5 mg, 7.5 mumol)were placed in a resealable Schlenk tube. The tube was evacuated,backfilled with dinitrogen and then charged with the arene 2 (5 mmol).After stirring the mixture at room temperature for 1 h, pinacolborane(1; 36 muL, 0.25 mmol) was added. The reaction mixture was thenstirred at 120 C for 16 h. After the reaction, the mixture was analysedby GC and GC-MS. The volatile material was removed in vacuo, andthe residue was purified by Kugelrohr distillation.
  • 2
  • [ 98-08-8 ]
  • [ 73183-34-3 ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
YieldReaction ConditionsOperation in experiment
With bis(1,5-cyclooctadiene)nickel (0); 1,3-bis(mesityl)imidazolium chloride; sodium t-butanolate; at 140℃; for 24h;Inert atmosphere; Glovebox; Sealed tube; General procedure: A 20-mL glass vessel equipped with J. Young O-ring tap containing a magnetic stirring bar was dried with a heat-gun under reduced pressure and filled with nitrogen after cooling to room temperature. After adding bis(pinacolato)diboron (127.0 mg, 0.5 mmol), the vessel was introduced inside an argon-atmosphere glovebox. In the glovebox, Ni(cod)2 (13.8 mg, 0.05 mmol) and CsF (19.0 mg, 0.125 mmol) were added to the vessel, which was sealed with O-ring tap and then taken out of the glovebox. Then, PCyp3 (23.8 mg, 0.1 mmol) and benzene derivative 1 (3.0 mL) were added to the vessel under nitrogen atmosphere. The vessel was heated at 140 C for 24 h in an oil bath with stirring. After cooling the reaction mixture to room temperature, the mixture was concentrated and directly purified by preparative thin-layer chromatography (PTLC; hexane/ethyl acetate as the eluent) to afford the borylation product 2. Yields of 2 are calculated based on bis(pinacolato)diboron.
  • 3
  • [ 98-08-8 ]
  • 4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
  • 4
  • [ 98-08-8 ]
  • [ 73183-34-3 ]
  • [ 1073339-21-5 ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
  • 5
  • [ 98-08-8 ]
  • [ 73183-34-3 ]
  • [ 1197374-02-9 ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
  • 6
  • [ 76-09-5 ]
  • [ 98-08-8 ]
  • [ 22092-92-8 ]
  • [ 325142-82-3 ]
  • [ 214360-65-3 ]
YieldReaction ConditionsOperation in experiment
General procedure: In a glovebox, [Ir(OMe)(cod)]2 (33.1 mg, 0.050 mmol, 0.10 equiv), ICy?HCl (26.2 mg, 0.10 mmol,0.20 equiv), NaOt-Bu (19.2 mg, 0.20 mmol, 0.40 equiv) and benzene (1.0 mL) were added to a10 mL-sample vial with a Teflon-sealed screwcap, and stirred for 5 min at room temperature. 1g(113.1 mg, 1.0 mmol, 2.0 equiv) was added, and then the cap was screwed on to seal the vial. Thevial was stirred at 110 C for 18 h. The reaction mixture was cooled to room temperature. Pinacol(236 mg, 2.0 mmol, 4.0 equiv) in THF (2.0 mL) was added and the reaction mixture was stirred for1.5 h at room temperature under N2. The crude mixture was filtered through a pad of Celite andeluted with EtOAc. The filtrate was concentrated in vacuo and sampled for analysis by 1H NMRspectroscopy using 1,2-dichloroethane as an internal standard. The residue was purified by flashcolumn chromatography over silica gel eluting with hexane/EtOAc. Product-containing fractionswere concentrated in vacuo to give a pure borylated product.
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