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[ CAS No. 204339-72-0 ] {[proInfo.proName]}

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Chemical Structure| 204339-72-0
Chemical Structure| 204339-72-0
Structure of 204339-72-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 204339-72-0 ]

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Product Details of [ 204339-72-0 ]

CAS No. :204339-72-0 MDL No. :MFCD00236275
Formula : C8H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :ZVIQXFUBNNGOJY-UHFFFAOYSA-N
M.W : 192.11 Pubchem ID :2737537
Synonyms :

Calculated chemistry of [ 204339-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.79
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 4.23
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.355 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.821 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0588 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 204339-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 204339-72-0 ]

* 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 [ 204339-72-0 ]

[ 204339-72-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 204339-72-0 ]
  • [ 230295-16-6 ]
YieldReaction ConditionsOperation in experiment
80% With sodium tetrahydroborate; In methanol;Cooling with ice; 1008551 Step A: Preparation of (3 -fluoro-4-(trifluoromethyl)phenyl)methanol: Charged a round bottomed flask plus stir bar with 3-fluoro-4-(trifluoromethyl)benzaldehyde (2.0 g, 10 mmol) and anhydrous MeOH (20 mL). The flask was chilled in an ice bath and sodium borohydride (0.47 g, 12 mmol) was added in portions. Removed ice bath and allowed reaction to warm to ambient temperature. Added saturated NH4C1 (2 mL) and concentrated mixture in vacuo. The residue was diluted with additional saturated NH4C1 (30 mE) and extracted with EtOAc (3 x 30 mL). The combined organic phases were dried (MgSO4), filtered, and concentrated. Yield: 1.8 g (80%). Product carried forward without purification.
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Technical Information

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