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[ CAS No. 1208222-39-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1208222-39-2
Chemical Structure| 1208222-39-2
Structure of 1208222-39-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1208222-39-2 ]

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Alternatived Products of [ 1208222-39-2 ]

Product Details of [ 1208222-39-2 ]

CAS No. :1208222-39-2 MDL No. :MFCD22683818
Formula : C22H14F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SPBGRXOPAXZSER-UHFFFAOYSA-N
M.W : 397.35 Pubchem ID :45281794
Synonyms :

Calculated chemistry of [ 1208222-39-2 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.09
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 103.66
TPSA : 46.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 5.2
Log Po/w (WLOGP) : 5.71
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 5.0
Consensus Log Po/w : 4.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.71
Solubility : 0.000777 mg/ml ; 0.00000195 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.000471 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.05
Solubility : 0.00000353 mg/ml ; 0.0000000089 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.65

Safety of [ 1208222-39-2 ]

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

Application In Synthesis of [ 1208222-39-2 ]

* 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 [ 1208222-39-2 ]

[ 1208222-39-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1160247-88-0 ]
  • [ 98-80-6 ]
  • [ 1208222-39-2 ]
YieldReaction ConditionsOperation in experiment
With bis[tris( 1,1-dimethylethyl)phosphine]-palladium; caesium carbonate In tetrahydrofuran; water at 120℃; for 0.333333h; Microwave irradiation;
Same Skeleton Products
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