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[ CAS No. 183065-68-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 183065-68-1
Chemical Structure| 183065-68-1
Structure of 183065-68-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 183065-68-1 ]

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Product Details of [ 183065-68-1 ]

CAS No. :183065-68-1 MDL No. :MFCD03094085
Formula : C7H3BrF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IRHPJGPQWZEZRX-UHFFFAOYSA-N
M.W : 237.00 Pubchem ID :2773298
Synonyms :

Calculated chemistry of [ 183065-68-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.02
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.194 mg/ml ; 0.000817 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.409 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.153 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 183065-68-1 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 183065-68-1 ]

* 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 [ 183065-68-1 ]

[ 183065-68-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 183065-68-1 ]
  • [ 73183-34-3 ]
  • [ 1008119-07-0 ]
YieldReaction ConditionsOperation in experiment
19% With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 80.0℃; for 21.0h; A dioxane (16.5 mL) solution of 4-bromo-2,6-difluorobenzoic acid (0.4 g, 1.6 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (0.5 g, 2.0 mmol), PdCl2(dppf) (0.12 g, 0.17 mmol) and potassium acetate (0.49 g, 4.9 mmol) was placed in a sealed vial and degassed by vacuum-N2 refill cycle twice. The mixture was heated to 80 C. for 21 h, cooled to room temperature and filtered through a short bed of silica gel. The filtrate was concentrated and purified by flash column chromatography (ISCO 12 g silica gel cartridge, 20-100% ethyl acetate-hexanes) to give the expected product as a brown oil (0.11 g, 19%). MS (ES-) m/z: 283 (M-H); LC retention time: 1.48 min (Analytical HPLC Method D).
  • 2
  • [ 183065-68-1 ]
  • [ 537033-52-6 ]
  • 3
  • [ 183065-68-1 ]
  • [ 191478-99-6 ]
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