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[ CAS No. 3796-24-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 3796-24-5
Chemical Structure| 3796-24-5
Chemical Structure| 3796-24-5
Structure of 3796-24-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3796-24-5 ]

CAS No. :3796-24-5 MDL No. :MFCD00153289
Formula : C6H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :IIYVNMXPYWIJBL-UHFFFAOYSA-N
M.W : 147.10 Pubchem ID :138055
Synonyms :

Calculated chemistry of [ 3796-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.24
TPSA : 12.89 Ų

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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.874 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.47 mg/ml ; 0.0236 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.189 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 3796-24-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3796-24-5 ]

* 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 [ 3796-24-5 ]
  • Downstream synthetic route of [ 3796-24-5 ]

[ 3796-24-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 110-86-1 ]
  • [ 75-63-8 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 368-48-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
  • 2
  • [ 110-86-1 ]
  • [ 887144-97-0 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 9, p. 951 - 957
  • 3
  • [ 110-86-1 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 368-48-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 42, p. 12898 - 12902[2] Angew. Chem., 2017, vol. 129, # 42, p. 13078 - 13082,5
  • 4
  • [ 110-86-1 ]
  • [ 76-05-1 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 368-48-9 ]
Reference: [1] Dalton Transactions, 2018, vol. 47, # 29, p. 9608 - 9616
  • 5
  • [ 110-86-1 ]
  • [ 2314-97-8 ]
  • [ 3796-24-5 ]
  • [ 3796-23-4 ]
  • [ 20857-47-0 ]
  • [ 455-00-5 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1985, vol. 30, p. 73
  • 6
  • [ 3796-24-5 ]
  • [ 657-36-3 ]
YieldReaction ConditionsOperation in experiment
49 %Chromat. With hydrogen In tetrahydrofuran at 30℃; for 4 h; Autoclave; Glovebox General procedure: Autoclave Par 477 equipped with PID control temperature and reservoir for kinetic measurements and HEL 24 Cat reactor for substrate scope were used as reactors for the hydrogenation reactions. In a typical experiment, the autoclave was charged in the glove-box with the desired Rh NPs (1.25 or 0.625molpercent; the catalyst concentration was calculated based on the total number of metallic Rh atoms in the surface of the NPs) and the substrate (0.124M) in THF. Molecular hydrogen was then introduced until the desired pressure was reached and the reaction was stirred for the desired reaction time at the selected temperature. At the end of the reaction, the autoclave was depressurised and the solution was filtered through silica for subsequent analysis by GC. The conversion and selectivities for each reaction product were determined by GC-FID on an Agilent Technologies 7890A spectrometer, with a HP-5 column (30m×0.25mm×0.25μm) using undecane as internal standard. TOF was defined as moles of products per mol Rh at the surface of the NPs per hour.
Reference: [1] Journal of Catalysis, 2017, vol. 354, p. 113 - 127
  • 7
  • [ 3796-24-5 ]
  • [ 81565-18-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 475 - 477
[2] Patent: WO2009/18415, 2009, A1, . Location in patent: Page/Page column 23-24; 43
[3] Organic Process Research and Development, 2001, vol. 5, # 5, p. 531 - 534
[4] Patent: US2008/275057, 2008, A1,
  • 8
  • [ 3796-24-5 ]
  • [ 124-38-9 ]
  • [ 158063-66-2 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
  • 9
  • [ 3796-24-5 ]
  • [ 158063-66-2 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
  • 10
  • [ 3796-24-5 ]
  • [ 7677-24-9 ]
  • [ 936841-69-9 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 59, p. 14733 - 14737
  • 11
  • [ 3796-24-5 ]
  • [ 936841-69-9 ]
Reference: [1] Patent: WO2016/81290, 2016, A1,
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