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[ CAS No. 328-93-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 328-93-8
Chemical Structure| 328-93-8
Chemical Structure| 328-93-8
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Product Details of [ 328-93-8 ]

CAS No. :328-93-8 MDL No. :MFCD00074940
Formula : C8H5F6N Boiling Point : -
Linear Structure Formula :- InChI Key :XWMVIJUAZAEWIE-UHFFFAOYSA-N
M.W : 229.12 Pubchem ID :719818
Synonyms :

Calculated chemistry of [ 328-93-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.85
TPSA : 26.02 Ų

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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 5.62
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.109 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.138 mg/ml ; 0.000601 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0348 mg/ml ; 0.000152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 328-93-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 328-93-8 ]

* 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.

  • Upstream synthesis route of [ 328-93-8 ]
  • Downstream synthetic route of [ 328-93-8 ]

[ 328-93-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 328-93-8 ]
  • [ 779-88-4 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 3427 - 3430[2] Zhurnal Obshchei Khimii, 1964, vol. 34, p. 3385 - 3389
  • 2
  • [ 320-88-7 ]
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YieldReaction ConditionsOperation in experiment
73% With hydrogen; nickel In isopropyl alcohol at 70 - 90℃; for 8 h; EXAMPLE 8
Into an autoclave, 1.05 g of raney Nickel catalyst (10 wtpercent) and 100 ml of isopropanol were introduced, and 10.0 g of 2,5-bis(trifluoromethyl)nitrobenzene was added thereto in small amounts..
hydrogen gas was blown until 5 kg/cm2 with stirring, and the temperature was increased to 70°C.
Reaction was carried out at from 70 to 90°C for 8 hours..
After the temperature was recovered to room temperature, hydrogen gas was evacuated, and the raney Nickel was subjected to filtration and washed with isopropanol..
The solvent was concentrated to obtain 2,5-bis(trifluoromethyl)aniline (6.42 g, yield 73percent, purity by GC 99.4percent)..
As a result of analysis by GC-Mass, 1H-NMR and 19F-NMR, the product was confirmed to be 2,5-bis(trifluoromethyl)aniline.
Reference: [1] Patent: EP1468983, 2004, A1, . Location in patent: Page 6
[2] Journal of the American Chemical Society, 1953, vol. 75, p. 4967
[3] Patent: WO2011/150156, 2011, A2, . Location in patent: Page/Page column 132
  • 3
  • [ 433-19-2 ]
  • [ 328-93-8 ]
Reference: [1] Patent: FR745293, 1932, ,
[2] Journal of the American Chemical Society, 1953, vol. 75, p. 4967
[3] Patent: WO2011/150156, 2011, A2,
[4] Patent: FR745293, 1932, ,
  • 4
  • [ 328-91-6 ]
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Reference: [1] Patent: US2432393, 1943, ,
  • 5
  • [ 61350-01-4 ]
  • [ 328-93-8 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 5, p. 965 - 970
  • 6
  • [ 10388-10-0 ]
  • [ 328-93-8 ]
Reference: [1] Patent: US2432393, 1943, ,
  • 7
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  • [ 328-90-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 3427 - 3430[2] Zhurnal Obshchei Khimii, 1964, vol. 34, p. 3385 - 3389
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