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[ CAS No. 1001911-63-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1001911-63-2
Chemical Structure| 1001911-63-2
Structure of 1001911-63-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1001911-63-2 ]

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Product Details of [ 1001911-63-2 ]

CAS No. :1001911-63-2 MDL No. :MFCD22207050
Formula : C18H14BNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XSAOVBUSKVZIBE-UHFFFAOYSA-N
M.W : 287.12 Pubchem ID :67286243
Synonyms :

Calculated chemistry of [ 1001911-63-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 90.61
TPSA : 45.39 ?2

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 : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00748 mg/ml ; 0.000026 mol/l
Class : Moderately soluble
Log S (Ali) : -4.55
Solubility : 0.00807 mg/ml ; 0.0000281 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000836 mg/ml ; 0.00000291 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 1001911-63-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1001911-63-2 ]

* 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.

  • Downstream synthetic route of [ 1001911-63-2 ]

[ 1001911-63-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 160199-05-3 ]
  • [ 1001911-63-2 ]
  • 2-chloro-4-(9-phenyl-9H-carbazol-2-yl)benzo[4,5]thieno[3,2-d]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In 1,4-dioxane; water; at 80℃; In a round bottom flask, intermediate 1-3 (10 g, 39.2 mmol), (9-phenyl-9H-indazol-2-yl)boronic acid (11.3 g,39.2 mmol), tetrakistriphenylphosphonium (1.4 g, 1.2 mmol), sodium hydroxide (3.9 g, 98 mmol) and tetrahydrofuran (200 mL)Mixed solvent with deionized water (100 mL). The reaction system was heated to reflux at 80 C. After the reaction is completed, it is cooled to room temperature.The reaction solution was diluted with distilled water. The reaction mixture was then extracted with dichloromethane and water.Purification by silica gel chromatography, recrystallization to give intermediate 1-6 (13.6 g, 78%)
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