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[ CAS No. 23674-20-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23674-20-6
Chemical Structure| 23674-20-6
Structure of 23674-20-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23674-20-6 ]

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Product Details of [ 23674-20-6 ]

CAS No. :23674-20-6 MDL No. :MFCD00230983
Formula : C20H13Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :WHGGVVHVBFMGSG-UHFFFAOYSA-N
M.W : 333.22 Pubchem ID :4155836
Synonyms :

Calculated chemistry of [ 23674-20-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.59
TPSA : 0.0 ?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) : -3.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.44
Log Po/w (XLOGP3) : 6.7
Log Po/w (WLOGP) : 6.42
Log Po/w (MLOGP) : 6.08
Log Po/w (SILICOS-IT) : 6.26
Consensus Log Po/w : 5.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.77
Solubility : 0.0000571 mg/ml ; 0.000000172 mol/l
Class : Poorly soluble
Log S (Ali) : -6.5
Solubility : 0.000104 mg/ml ; 0.000000313 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.09
Solubility : 0.000000272 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 23674-20-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23674-20-6 ]

* 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 [ 23674-20-6 ]

[ 23674-20-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1257220-47-5 ]
  • [ 23674-20-6 ]
  • [ 1604713-94-1 ]
YieldReaction ConditionsOperation in experiment
46.5% With potassium phosphate; copper(l) iodide; ethylenediamine; In toluene; at 120℃; for 12h; After mixing compound A 4.5 g (0.016 mol), 9-bromo-10-phenylanthracene 6.3 g (0.019 mol), CuI 1.5 g (0.008 mol), K3PO4 10.4 g (0.049 mol), ethylenediamine (EDA) 1.1 mL (0.016 mol), and toluene 150 mL, the mixture was heated to 120C, and stirred for 12 hours. After the reaction was completed, the mixture was washed with distilled water, extracted with ethylacetate (EA), the organic layer was dried with MgSO4, the solvent was removed using a rotary evaporator, and the remaining product was separated using a column to obtain compound H-1, 4.0 g (46.5%). Melting point 307C, UV 268 nm (in methylene chloride (MC)), PL 420 nm (in MC), Molecular weight 535.68
  • 2
  • [ 23674-20-6 ]
  • [ 1447669-03-5 ]
  • C66H44 [ No CAS ]
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