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[ CAS No. 864377-31-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 864377-31-1
Chemical Structure| 864377-31-1
Structure of 864377-31-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 864377-31-1 ]

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Product Details of [ 864377-31-1 ]

CAS No. :864377-31-1 MDL No. :MFCD22200060
Formula : C21H14BrN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HNZUKQQNZRMNGS-UHFFFAOYSA-N
M.W : 388.26 Pubchem ID :58943302
Synonyms :

Calculated chemistry of [ 864377-31-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 103.83
TPSA : 38.67 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.07
Log Po/w (XLOGP3) : 5.65
Log Po/w (WLOGP) : 5.64
Log Po/w (MLOGP) : 4.57
Log Po/w (SILICOS-IT) : 5.62
Consensus Log Po/w : 5.11

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.32
Solubility : 0.000186 mg/ml ; 0.00000048 mol/l
Class : Poorly soluble
Log S (Ali) : -6.23
Solubility : 0.000231 mg/ml ; 0.000000594 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.61
Solubility : 0.0000000944 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.53

Safety of [ 864377-31-1 ]

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

Application In Synthesis of [ 864377-31-1 ]

* 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 [ 864377-31-1 ]

[ 864377-31-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 952514-79-3 ]
  • [ 864377-31-1 ]
  • C40H27N5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 120℃; for 6h; After introducing to a reaction vessel (4- (1-phenyl-1 H-benz [d] imidazol-2-yl) phenyl) boronic acid (5.4 g, 17.00 mmol) , 2- (3-bromophenyl) -4, 6-diphenyl-1, 3, 5-triazine (6 g, 15.45 mmol) , tetrakis (triphenylphosphine) palladium (0.6 g, 0.46 mmol) , sodium carbonate (4.1 g, 38.63 mmol) , toluene 78 mL, and ethanol 19 mL, distilled water 19 mL was added thereto, and the mixture was stirred at 120 for 6 hours. After completing the reaction, the mixture was washed with distilled water and extracted with ethyl acetate. The organic layer was dried with magnesium sulfate, and the solvent was removed with a rotary evaporator. The residue was purified with column chromatography to obtain compound B-105 (5.5 g, yield: 62) .
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