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[ CAS No. 2145-85-9 ] {[proInfo.proName]}

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Chemical Structure| 2145-85-9
Chemical Structure| 2145-85-9
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Product Details of [ 2145-85-9 ]

CAS No. :2145-85-9 MDL No. :MFCD03387758
Formula : C9H9F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLGQKDOPNYQNNJ-UHFFFAOYSA-N
M.W : 201.17 Pubchem ID :242727
Synonyms :

Calculated chemistry of [ 2145-85-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.95
TPSA : 38.33 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.723 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.63 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0645 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 2145-85-9 ]

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

Application In Synthesis of [ 2145-85-9 ]

* 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 [ 2145-85-9 ]
  • Downstream synthetic route of [ 2145-85-9 ]

[ 2145-85-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2145-85-9 ]
  • [ 247564-63-2 ]
Reference: [1] Patent: WO2011/22449, 2011, A1,
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