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[ CAS No. 847818-70-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 847818-70-6
Chemical Structure| 847818-70-6
Structure of 847818-70-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 847818-70-6 ]

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Product Details of [ 847818-70-6 ]

CAS No. :847818-70-6 MDL No. :MFCD09864188
Formula : C11H19BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UGCRHVPUHAXAAE-UHFFFAOYSA-N
M.W : 222.09 Pubchem ID :11379045
Synonyms :

Calculated chemistry of [ 847818-70-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.73
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.77
TPSA : 36.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.18 mg/ml ; 0.00532 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.86 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.346 mg/ml ; 0.00156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 847818-70-6 ]

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

Application In Synthesis of [ 847818-70-6 ]

* 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 [ 847818-70-6 ]

[ 847818-70-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6226-25-1 ]
  • [ 847818-70-6 ]
  • [ 1049730-42-8 ]
YieldReaction ConditionsOperation in experiment
13.16% With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 3h; To a solution of 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-lH-pyrazole (5.0 g, 25.8 mmol) in Nu,Nu-Dimethylformamide (DMF) (50 mL) and was added Cs2C03 (16.79 g, 51.5 mmol) at RT and 2,2,2-trifluoroethyl trifluoromethanesulfonate (4.45 mL, 30.9 mmol) added drop wise at RT.The reaction mixture was stirred at 100 C for 3 hr. The reaction mixture was diluted with water(100 mL) and extracted with EtOAc (2 X 100 mL), the combined organics were washed with cold water(3 X 100ml) and brine solution (100ml) and dried over Na2S04,filtered and evaporated under vacuo to get 4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)-l-(2,2,2-trifluoroethyl)-lH-pyrazole (1.8 g, 3.39 mmol, 13.16 % yield) as an off white gummy liquid
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