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[ CAS No. 3652-90-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3652-90-2
Chemical Structure| 3652-90-2
Structure of 3652-90-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3652-90-2 ]

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Product Citations

Product Details of [ 3652-90-2 ]

CAS No. :3652-90-2 MDL No. :MFCD09750430
Formula : C12H8BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :PJRGCJBBXGNEGD-UHFFFAOYSA-N
M.W : 246.10 Pubchem ID :12717089
Synonyms :

Calculated chemistry of [ 3652-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.5
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00586 mg/ml ; 0.0000238 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0188 mg/ml ; 0.0000765 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000375 mg/ml ; 0.00000152 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 3652-90-2 ]

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 [ 3652-90-2 ]

* 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 [ 3652-90-2 ]

[ 3652-90-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 3652-90-2 ]
  • [ 6933-49-9 ]
  • 2
  • [ 3652-90-2 ]
  • [ 111-25-1 ]
  • [ 864550-95-8 ]
YieldReaction ConditionsOperation in experiment
Ca. 94% To a 250 mL three-necked flask, 2-bromocarbazole (6.0 g, 24.38 mmol), sodium hydroxide solution (50%) 4 ml, tetrabutylammonium bromide (0.4 g, 1.24 mmol), and the temperature was stirred for 5 min at room temperature. Bromine hexane (8.045 g, 48 mmol) was added dropwise with a syringe.After 12 h of reaction, the eluent was purified by column chromatography to petroleum ether to afford product 1a as an oil, which, after vacuum drying, weighed 7.57 g (yield about 94%).
  • 3
  • [ 3652-90-2 ]
  • [ 124-41-4 ]
  • [ 6933-49-9 ]
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Technical Information

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