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[ CAS No. 61613-22-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61613-22-7
Chemical Structure| 61613-22-7
Structure of 61613-22-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61613-22-7 ]

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Product Details of [ 61613-22-7 ]

CAS No. :61613-22-7 MDL No. :MFCD01851817
Formula : C12H10BrN Boiling Point : -
Linear Structure Formula :- InChI Key :WAAWAHYRHUWAFM-UHFFFAOYSA-N
M.W : 248.12 Pubchem ID :6425787
Synonyms :

Calculated chemistry of [ 61613-22-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.69
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.15
Log Po/w (WLOGP) : 4.19
Log Po/w (MLOGP) : 4.01
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.00793 mg/ml ; 0.000032 mol/l
Class : Moderately soluble
Log S (Ali) : -4.11
Solubility : 0.0192 mg/ml ; 0.0000776 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000373 mg/ml ; 0.0000015 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.11

Safety of [ 61613-22-7 ]

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

Application In Synthesis of [ 61613-22-7 ]

* 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 [ 61613-22-7 ]

[ 61613-22-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 62-53-3 ]
  • [ 16732-66-4 ]
  • [ 61613-22-7 ]
  • 2
  • [ 25796-77-4 ]
  • [ 61613-22-7 ]
  • C21H15NOS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; at -68 - 20℃; for 15h;Inert atmosphere; In a 500 ml three-necked flask that had been degassed and filled with nitrogen, 7.1 g (28 mmol) of 2-bromo-N-phenylaniline was dissolved in anhydrous tetrahydrofuran (200 ml) and then cooled to -68° C. Afterwards, 23 ml (58.5 mmol) of n-butyllithium (2.5 M) was slowly added, and then 5 g (26 mmol) of 4'-cyclopenta[2,1-b:3,4-b']dithiophene-4-one dissolved in anhydrous tetrahydrofuran (40 ml) was added. When the mixture was warmed to room temperature after about 15 hours, the organic layer was separated and extracted with chloroform and water, and then the solvent was removed in vacuo to obtain an intermediate. The intermediate, 2.5 g (26 mmol) of methanesulfonic acid, and 100 ml of chloroform were mixed and then heated at 80° C. for 2 hours. After cooling to room temperature, the organic layer was extracted with dichloromethane and NaHCO3(aq), and then dried with anhydrous magnesium sulfate. Afterwards, the solvent was removed and the residue was purified by column chromatography on silica to give 10H-spiro[acridine-9,4'-cyclopenta[2,1-b:3,4-b']dithiophene] (2.67 g, 40percent).
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