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[ CAS No. 1234319-14-2 ] {[proInfo.proName]}

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Chemical Structure| 1234319-14-2
Chemical Structure| 1234319-14-2
Structure of 1234319-14-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1234319-14-2 ]

CAS No. :1234319-14-2 MDL No. :MFCD16996278
Formula : C13H17BF2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOIBKPJPWFARFO-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :58452541
Synonyms :

Calculated chemistry of [ 1234319-14-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.99
TPSA : 18.46 Ų

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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0448 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0635 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00627 mg/ml ; 0.0000247 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 1234319-14-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:1759
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1234319-14-2 ]

* 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.

  • Upstream synthesis route of [ 1234319-14-2 ]
  • Downstream synthetic route of [ 1234319-14-2 ]

[ 1234319-14-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 51776-71-7 ]
  • [ 73183-34-3 ]
  • [ 1234319-14-2 ]
YieldReaction ConditionsOperation in experiment
39% With potassium acetate In 1,4-dioxane at 100℃; for 18 h; B. Synthesis of 2-[4-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane[1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(11) (25.25 g, 34.5 mmol) was added in one portion to a degassed mixture of 1-bromo-4-(difluoromethyl)benzene (160 g, 0.77 mol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi-1,3,2-dioxaborolane (392.5 g, 1.55 mol) and potassium acetate (303 g, 3.09 mol) in 1,4-dioxane (2.42 L), and the reaction was heated to 100° C. for 18 hours. The mixture was then cooled to room temperature and filtered through Celite, washing with ethyl acetate (3 L). The filtrate was concentrated in vacuo to give a dark brown oil. The reaction was repeated an additional 3 times, on batches of 50 g, 160 g and 156 g of 1-bromo-4-(difluoromethyl)benzene (total starting material, 526 g, 2.54 mol), and the combined crude products were purified twice by chromatography on silica gel (Gradient: 0percent to 3percent ethyl acetate in heptane) to provide a yellow-white solid (803 g). This was recrystallized from methanol (1.6 L) at -20° C., and the filtrate was concentrated to one-half its original volume, cooled, and the resulting solid was collected by filtration. The combined solids (426 g) were recrystallized from heptane (500 mL) at -20° C., then melted and poured into methanol (200 mL) cooled in a methanol-ice bath. The mixture was broken up and filtered to yield C5 as a solid. Yield: 250.7 g, 0.987 mmol, 39percent. 1H NMR (400 MHz, CDCl3) δ 1.37 (s, 12H), 6.65 (t, J=56.4 Hz, 1H), 7.52 (br d, J=8.1 Hz, 2H), 7.92 (br d, J=8.0 Hz, 2H).
Reference: [1] Patent: US2012/214791, 2012, A1, . Location in patent: Page/Page column 27
[2] Patent: WO2012/3283, 2012, A1, . Location in patent: Page/Page column 165
  • 2
  • [ 1511-62-2 ]
  • [ 68716-49-4 ]
  • [ 1234319-14-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 38, p. 12543 - 12548[2] Angew. Chem., 2018, vol. 130, p. 12723 - 12728,6
  • 3
  • [ 1122-91-4 ]
  • [ 1234319-14-2 ]
Reference: [1] Patent: US2012/214791, 2012, A1,
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