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[ CAS No. 452-76-6 ] {[proInfo.proName]}

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Chemical Structure| 452-76-6
Chemical Structure| 452-76-6
Structure of 452-76-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 452-76-6 ]

CAS No. :452-76-6 MDL No. :MFCD00000332
Formula : C7H6F2 Boiling Point : -
Linear Structure Formula :- InChI Key :MPXDAIBTYWGBSL-UHFFFAOYSA-N
M.W : 128.12 Pubchem ID :67983
Synonyms :

Calculated chemistry of [ 452-76-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.32
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.258 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 0.939 mg/ml ; 0.00733 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0638 mg/ml ; 0.000498 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 452-76-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210 UN#:1993
Hazard Statements:H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 452-76-6 ]

* 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 [ 452-76-6 ]

[ 452-76-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 452-76-6 ]
  • [ 656-35-9 ]
  • 2
  • [ 452-76-6 ]
  • [ 32890-88-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; n-butyllithium; carbon dioxide; In tetrahydrofuran; diethyl ether; hexane; EXAMPLE 1 2,6-difluoro-m-toluic acid Into a flask equipped with stirrer, dropping funnel, carbon dioxide condenser and gas inlet tube are charged 100 g. (0.78 mole) of 2,4-difluoro-toluene and 500 ml. of dry tetrahydrofuran. The system is flushed with dry nitrogen and cooled (carbon dioxide-acetone bath) to an internal temperature of -50C. A 585 ml. solution of 15% n-butyllithium (0.935 mole n-butyl-lithium) in hexane is added dropwise into a flask. The resulting dark red-purple solution is maintained at -50C. for about one hour, and then poured onto a slurry of about 1000 g. of powdered carbon dioxide and about 100 ml. of diethyl ether. After standing for about 20 hours at room temperature the residue is treated with 250 ml. of 2N sodium hydroxide. The caustic layer is washed with toluene, acidified with concentrated HCl, and the white precipitate which forms is recrystallized from hot chloroform to give 2,6-difluoro-m-toluic acid; m.p. 139-140C.
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