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[ CAS No. 1023674-80-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1023674-80-7
Chemical Structure| 1023674-80-7
Structure of 1023674-80-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1023674-80-7 ]

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Product Details of [ 1023674-80-7 ]

CAS No. :1023674-80-7 MDL No. :MFCD28100940
Formula : C26H17Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :KHPNWZVLPLJEHH-UHFFFAOYSA-N
M.W : 409.32 Pubchem ID :59302132
Synonyms :

Calculated chemistry of [ 1023674-80-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 120.03
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) : -2.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.16
Log Po/w (XLOGP3) : 9.15
Log Po/w (WLOGP) : 8.09
Log Po/w (MLOGP) : 7.12
Log Po/w (SILICOS-IT) : 7.8
Consensus Log Po/w : 7.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.72
Solubility : 0.000000775 mg/ml ; 0.0000000019 mol/l
Class : Poorly soluble
Log S (Ali) : -9.05
Solubility : 0.000000368 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.55
Solubility : 0.0000000012 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.58

Safety of [ 1023674-80-7 ]

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 [ 1023674-80-7 ]

* 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 [ 1023674-80-7 ]

[ 1023674-80-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1023674-80-7 ]
  • [ 18628-07-4 ]
  • C50H32N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; for 10h;Inert atmosphere; Reflux; Under an argon atmosphere,4.1 g of Intermediate A, 3.6 g of 3,9'-bicarbazole,10 mg of tris (dibenzylideneacetone) dipalladium (0), 12 mg of tri-t-butylphosphonium tetrafluoroborate, 2.88 g of sodium t-butoxide,And 100 mL of toluene were charged in a flask,And heated to reflux for 10 hours. After heating under reflux,After cooling to room temperature, the reaction solution was extracted with toluene.The obtained organic layer was dried and concentrated.The obtained residue was purified by column chromatography to obtain 3.5 g of Compound 1.The yield of Compound 1 isIt was 53%.
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