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[ CAS No. 944317-54-8 ] {[proInfo.proName]}

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Chemical Structure| 944317-54-8
Chemical Structure| 944317-54-8
Structure of 944317-54-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944317-54-8 ]

CAS No. :944317-54-8 MDL No. :MFCD11848206
Formula : C7H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLJGKHHMJXKHPG-UHFFFAOYSA-N
M.W : 176.14 Pubchem ID :49757951
Synonyms :

Calculated chemistry of [ 944317-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.61
TPSA : 38.91 Ų

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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.23 mg/ml ; 0.00698 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.3 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.204 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 944317-54-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P411+P235-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 944317-54-8 ]

* 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 [ 944317-54-8 ]
  • Downstream synthetic route of [ 944317-54-8 ]

[ 944317-54-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 944317-54-8 ]
  • [ 1256793-68-6 ]
Reference: [1] Patent: WO2012/93101, 2012, A1, . Location in patent: Page/Page column 157
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