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[ CAS No. 725-89-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 725-89-3
Chemical Structure| 725-89-3
Structure of 725-89-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 725-89-3 ]

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Product Details of [ 725-89-3 ]

CAS No. :725-89-3 MDL No. :MFCD00000388
Formula : C9H4F6O2 Boiling Point : -
Linear Structure Formula :(CF3)2C6H3COOH InChI Key :-
M.W : 258.12 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 725-89-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.41
TPSA : 37.3 ?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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 5.73
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 3.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0336 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -4.26
Solubility : 0.0143 mg/ml ; 0.0000553 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0731 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 725-89-3 ]

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

Application In Synthesis of [ 725-89-3 ]

* 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 [ 725-89-3 ]

[ 725-89-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 725-89-3 ]
  • [ 32707-89-4 ]
YieldReaction ConditionsOperation in experiment
74% With lithium aluminium tetrahydride; In diethyl ether; at 0 - 35℃; for 10h; Into 460 ml (0.46 mol) of a 1.0 M diethyl ether solution of aluminum lithium hydride cooled to 0C, 80 g (0.31 mol) of 3,5-bis(trifluoromethyl)benzoic acid obtained in the same manner as in Example 2 was gradually added. The reaction solution was heated to the reflux temperature (35C) while stirring under a nitrogen flow to continue the reaction for 10 h. After completion of the reaction, the reaction solution was cooled to 0C and 20 ml of water was added over 15 min. Then, 20 ml of a 15% sodium hydroxide aqueous solution and 60 ml of water were gradually added. After stirring for 30 min, the organic phase was separated by filtration and dried over anhydrous sodium sulfate. After removing anhydrous sodium sulfate by filtration, the organic phase was analyzed by gas chromatography. It was confirmed that 58.6 g (0.24 mol) of the aimed 3,5-bis(trifluoromethyl)benzyl alcohol was produced (yield: 78%; selectivity: 91%). By vacuum distillation after removing ether, 55.9 g (0.23 mol) of 3,5-bis(trifluoromethyl)benzyl alcohol was isolated (yield: 74%). The purity determined by gas chromatography was 99% or higher. The results of ICP total elements analysis showed that none of Li, Na, K, Mg, Ca, Sr, Ba, Sc, Y, Ti, Zr, V, Nb, Cr, Mo, W, Mn, Fe, Ru, Co, Rh, Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd, Al, In, Si, Sn, Pb, P, Sb and S were detected, and the content of each of group 1 and group 2 elements was 1 ppm or lower.
  • 2
  • [ 32707-89-4 ]
  • [ 401-95-6 ]
  • [ 725-89-3 ]
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