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[ CAS No. 123572-63-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 123572-63-4
Chemical Structure| 123572-63-4
Chemical Structure| 123572-63-4
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Product Details of [ 123572-63-4 ]

CAS No. :123572-63-4 MDL No. :MFCD16652514
Formula : C7H5F4NO Boiling Point : -
Linear Structure Formula :- InChI Key :AUJAYNLPYRARLU-UHFFFAOYSA-N
M.W : 195.11 Pubchem ID :14439307
Synonyms :

Calculated chemistry of [ 123572-63-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.49
TPSA : 35.25 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.27 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.231 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.22 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 123572-63-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 123572-63-4 ]

* 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 [ 123572-63-4 ]
  • Downstream synthetic route of [ 123572-63-4 ]

[ 123572-63-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 352-67-0 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2011/22449, 2011, A1, . Location in patent: Page/Page column 46-47
  • 2
  • [ 123572-62-3 ]
  • [ 124170-06-5 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2004/46120, 2004, A2, . Location in patent: Page 191
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