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[ CAS No. 446-17-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 446-17-3
Chemical Structure| 446-17-3
Structure of 446-17-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 446-17-3 ]

CAS No. :446-17-3 MDL No. :MFCD00013306
Formula : C7H3F3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AKAMNXFLKYKFOJ-UHFFFAOYSA-N
M.W : 176.09 Pubchem ID :521170
Synonyms :

Calculated chemistry of [ 446-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.28
TPSA : 37.3 ?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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.808 mg/ml ; 0.00459 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.25 mg/ml ; 0.00707 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.436 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 446-17-3 ]

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

Application In Synthesis of [ 446-17-3 ]

* 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 [ 446-17-3 ]

[ 446-17-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 79-37-8 ]
  • [ 15518-10-2 ]
  • [ 446-17-3 ]
  • N-(2-Hydroxy-1,1-dimethylethyl)-2,4,5-trifluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; N,N-dimethyl-formamide; EXAMPLE I N-(2-Hydroxy-1,1-dimethylethyl)-2,4,5-trifluorobenzamide A solution of 19.4 g (110 mmol) of 2,4,5-trifluorobenzoic acid (JP 58,150,543 (Cl. C07C69) Sept. 7, 1983). 15.2 g (120 mmol) of oxalyl chloride and 250 ml of dichloromethane was treated with four drops of DMF, and the mixture was stirred at room temperature for four hours. The mixture was concentrated to a oil and was redissolved in 100 ml of dichloromethane. This solution was added dropwise to a solution of 19.6 g (240 mmol) of <strong>[15518-10-2]3-amino-2-methyl-1-propanol</strong> in 200 ml of dichloromethane at 5 C., and the reaction mixture was stirred at room temperature overnight. The solids were filtered, and the filtrate was washed with 5% sodium bicarbonate, 1N hydrochloric acid, and water. The organic layer was dried over magnesium sulfate and concentrated to give 24.5 g of the title compound, mp 114-116 C.
  • 2
  • [ 367-34-0 ]
  • [ 446-17-3 ]
  • 2-(2,4,5-Trifluoro anilino)-4,5-difluoro-benzoic Acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; diisopropylamine; EXAMPLE T 2-(2,4,5-Trifluoro anilino)-4,5-difluoro-benzoic Acid Using General Method 1, the reaction of 2.5 M solution of n-BuLi in hexanes (21 mL, 53 mmol), diisopropylamine (7.2 mL, 51 mmol), <strong>[367-34-0]2,4,5-trifluoro-aniline</strong> (2.5 g, 17 mmol), and 2,4,5-trifluorobenzoic acid (3.0 g, 17 mmol) provided 4.54 g of the crude title compound.
  • 3
  • [ 446-17-3 ]
  • [ 93107-30-3 ]
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