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[ CAS No. 1190360-23-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1190360-23-6
Chemical Structure| 1190360-23-6
Structure of 1190360-23-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1190360-23-6 ]

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Product Details of [ 1190360-23-6 ]

CAS No. :1190360-23-6 MDL No. :MFCD28955974
Formula : C15H13Br Boiling Point : -
Linear Structure Formula :- InChI Key :VECLPBKDHAALGQ-UHFFFAOYSA-N
M.W : 273.17 Pubchem ID :59629661
Synonyms :

Calculated chemistry of [ 1190360-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.09
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) : -4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 5.11
Log Po/w (WLOGP) : 4.76
Log Po/w (MLOGP) : 4.92
Log Po/w (SILICOS-IT) : 5.16
Consensus Log Po/w : 4.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.31
Solubility : 0.00134 mg/ml ; 0.00000492 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00382 mg/ml ; 0.000014 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.8
Solubility : 0.0000432 mg/ml ; 0.000000158 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 1190360-23-6 ]

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

Application In Synthesis of [ 1190360-23-6 ]

* 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 [ 1190360-23-6 ]

[ 1190360-23-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1190360-23-6 ]
  • [ 1626-24-0 ]
  • C33H28Ge [ No CAS ]
YieldReaction ConditionsOperation in experiment
50 mmol Step1. Dissolve 100 mmol of 3-bromo-9,9-dimethylfluorene in anhydrous THF and cool to - 78 C, argon.Under the protection of gas, 1.5 equivalents of n-butyllithium was added and reacted for 1 h. The temperature was slowly raised to room temperature, triphenylgermanium chloridewas added, and the reaction was completed in 1 h. The reaction was quenched with EtOAc EtOAc.The silica gel column was passed to give the product 37 50 mmol.
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