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[ CAS No. 393-09-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 393-09-9
Chemical Structure| 393-09-9
Structure of 393-09-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 393-09-9 ]

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Product Details of [ 393-09-9 ]

CAS No. :393-09-9 MDL No. :MFCD00039741
Formula : C7H3F4NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WMQOSURXFLBTPC-UHFFFAOYSA-N
M.W : 209.10 Pubchem ID :223094
Synonyms :

Calculated chemistry of [ 393-09-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.22
TPSA : 45.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.207 mg/ml ; 0.000992 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.109 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.235 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 393-09-9 ]

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

Application In Synthesis of [ 393-09-9 ]

* 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 [ 393-09-9 ]

[ 393-09-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6995-79-5 ]
  • [ 393-09-9 ]
  • [ 1258838-29-7 ]
YieldReaction ConditionsOperation in experiment
36% With sodium hydride; In dimethyl sulfoxide; mineral oil; at 20 - 50℃; 4-Fluoro-l-nitro-2-trifluoromethyl-benzene (11.5 mmol), trans- cyclohexane-l,4-diol (17.2 mmol), and sodium hydride (60percent in oil, 11.5 mmol) are suspended in dry dimethylsulfoxide (20 mL) and the resulting mixture is reacted under stirring for 3 hours at 500C. The reaction is allowed to reach room temperature and is then further reacted at this temperature overnight. The reaction is treated with water (20 mL), the precipitate formed is removed by filtration and the filtrate is extracted with dichloromethane (50 mL). The organic phase is washed with aqueous saturated ammonium chloride (10 mL), dried over magnesium sulfate, filtered and the filtrate is concentrated under reduced pressure. The precipitate is triturated with diethylether (20 mL), filtered and the filtrate concentrated under reduced pressure. Both fractions of crude product are combined, dissolved in dichloromethane and filtered trough a short pad of silica gel to afford the desired product (36percent yield).
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