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[ CAS No. 202831-65-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 202831-65-0
Chemical Structure| 202831-65-0
Structure of 202831-65-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 202831-65-0 ]

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Product Details of [ 202831-65-0 ]

CAS No. :202831-65-0 MDL No. :MFCD09038499
Formula : C24H18BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :NKCKVJVKWGWKRK-UHFFFAOYSA-N
M.W : 400.31 Pubchem ID :11315550
Synonyms :

Calculated chemistry of [ 202831-65-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.26
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.27
Log Po/w (XLOGP3) : 8.2
Log Po/w (WLOGP) : 7.59
Log Po/w (MLOGP) : 6.59
Log Po/w (SILICOS-IT) : 5.95
Consensus Log Po/w : 6.52

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.91
Solubility : 0.00000496 mg/ml ; 0.0000000124 mol/l
Class : Poorly soluble
Log S (Ali) : -8.13
Solubility : 0.00000298 mg/ml ; 0.0000000074 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.06
Solubility : 0.000000035 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.49

Safety of [ 202831-65-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 202831-65-0 ]

* 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 [ 202831-65-0 ]

[ 202831-65-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 439090-73-0 ]
  • [ 202831-65-0 ]
  • [ 1259883-32-3 ]
YieldReaction ConditionsOperation in experiment
68% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water;Inert atmosphere; Reflux; [0114] Compound 36: A mixture of 35 (1.40 g, 3.5 mmol), Compound 28(1.52 g, 3.85 mmol), Na2CO3 (1.32g, 12.5 mmol) and Pd(PPh3)4 (121 mg, 0.105 mmol) in THF/H2O (21 mL/12.5 mL) was degassed and the resulting mixture was heated at reflux overnight under argon atmosphere. After cooling to room temperature, the resulting mixture was poured into dichloromethane (150 mL), then washed with water (150 mL) and brine (150 mL). The organic phase was dried over Na2SO4, absorbed on silica gel, and purified with flash column chromatography (hexane/ethyl acetate 5:1 to 2:1, then dichoromethane as eluent). The product was collected and recrystallized from acetone/hexanes to give a solid (1.69g). It was recrystallized again in dichoromethane/ethyl acetate to give a solid (Compound 36) (1.4 g, 68% yield).
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