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[ CAS No. 244246-71-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 244246-71-7
Chemical Structure| 244246-71-7
Chemical Structure| 244246-71-7
Structure of 244246-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 244246-71-7 ]

CAS No. :244246-71-7 MDL No. :MFCD13194482
Formula : C7H5BrF3N Boiling Point : -
Linear Structure Formula :- InChI Key :DAXMSIHFYZSWNH-UHFFFAOYSA-N
M.W : 240.02 Pubchem ID :12158132
Synonyms :

Calculated chemistry of [ 244246-71-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.55
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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0937 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.227 mg/ml ; 0.000946 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0396 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 244246-71-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 244246-71-7 ]

* 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 [ 244246-71-7 ]

[ 244246-71-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 887144-94-7 ]
  • [ 591-19-5 ]
  • [ 703-91-3 ]
  • 3-bromo-4-(trifluoromethyl)aniline [ No CAS ]
  • 3-bromo-2-(trifluoromethyl)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
23%; 28%; 29% With potassium carbonate; nickel(II) hydroxide; In dimethyl sulfoxide; at 35℃; for 2h; In the preparation method of the trifluoromethyl aromatic amine of the present embodiment, the aromatic amine is m-bromoaniline, and the other reactions and post-treatment processes are the same as those in Example 28, and three kinds of trifluoromethyl aromatic amine products are obtained. The preparation method of the trifluoromethyl aromatic amine of the present embodiment, the aromatic amine is aniline, and the nickel compound is nickel hydroxide.The base is potassium carbonate, and the reaction process parameters are: 1-trifluoromethyl-1,2-phenyliodo-3(H)-one (0.5 mmol, 1.0 eq).Aromatic amine (1.5 mmol, 3.0 eq), nickel hydroxide 10 mol%, potassium carbonate (1.5 mmol, 3.0 eq),DMSO (2 mL) was reacted at 35 C for 2 h, and the other reactions and workup procedures were the same as in Example 1.
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