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[ CAS No. 918655-03-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 918655-03-5
Chemical Structure| 918655-03-5
Structure of 918655-03-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 918655-03-5 ]

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Product Details of [ 918655-03-5 ]

CAS No. :918655-03-5 MDL No. :MFCD09260454
Formula : C16H13BO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ICQAKBYFBIWELX-UHFFFAOYSA-N
M.W : 248.08 Pubchem ID :45382258
Synonyms :

Calculated chemistry of [ 918655-03-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 79.21
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0156 mg/ml ; 0.0000631 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.0143 mg/ml ; 0.0000575 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.00081 mg/ml ; 0.00000327 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.16

Safety of [ 918655-03-5 ]

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

Application In Synthesis of [ 918655-03-5 ]

* 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 [ 918655-03-5 ]

[ 918655-03-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 38557-72-1 ]
  • [ 918655-03-5 ]
  • [ 1337916-16-1 ]
YieldReaction ConditionsOperation in experiment
85% With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; for 0.833333h;Inert atmosphere; Microwave irradiation; Step 3: Synthesis of 3,5-Dimethyl-2-(4-naphthalen-2-yl-phenyl)pyrazine (abbreviation: Hdm2nppr)First, into a recovery flask equipped with a reflux pipe were placed 0.55 g of <strong>[38557-72-1]2-chloro-3,5-dimethylpyrazine</strong>, 0.96 g of 4-(2-naphthyl)phenylboronic acid, 0.41 g of sodium carbonate, 0.018 g of bis(triphenylphosphine)palladium(II)dichloride (abbreviation: Pd(PPh3)2Cl2), 10 mL of water, and 10 mL of acetonitrile, and the air in the flask was replaced with argon. This reaction container was irradiated with microwaves (2.45 GHz, 100 W) for 50 minutes, so that heating was performed. Then, the reaction container was cooled to 50 C. or less. Water was added to the reaction solution, and the organic layer was extracted with dichloromethane. The obtained organic layer was washed with water and dried with magnesium sulfate. The solution which had been dried was filtered. The solvent of this solution was distilled, and recrystallized using methanol, whereby Hdm2nppr, which is the pyrazine derivative to be produced, was obtained (as a white powder in 85% yield). Note that the microwave irradiation was performed using a microwave synthesis system (Discover, manufactured by CEM Corporation). The synthesis scheme of Step 3 is illustrated in the following (c-2).
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