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[ CAS No. 936841-69-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 936841-69-9
Chemical Structure| 936841-69-9
Chemical Structure| 936841-69-9
Structure of 936841-69-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 936841-69-9 ]

CAS No. :936841-69-9 MDL No. :MFCD09038236
Formula : C7H3F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CNUSUSDRUJDLFU-UHFFFAOYSA-N
M.W : 172.11 Pubchem ID :20310453
Synonyms :

Calculated chemistry of [ 936841-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.95
TPSA : 36.68 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.789 mg/ml ; 0.00458 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.14 mg/ml ; 0.00662 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.175 mg/ml ; 0.00102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 936841-69-9 ]

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

Application In Synthesis of [ 936841-69-9 ]

* 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 [ 936841-69-9 ]
  • Downstream synthetic route of [ 936841-69-9 ]

[ 936841-69-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7677-24-9 ]
  • [ 22253-59-4 ]
  • [ 936841-69-9 ]
Reference: [1] Patent: WO2009/66786, 2009, A1, . Location in patent: Page/Page column 117
[2] Patent: WO2014/206344, 2014, A1, . Location in patent: Page/Page column 96; 97
[3] Patent: WO2016/81290, 2016, A1, . Location in patent: Paragraph 0208
  • 2
  • [ 3796-24-5 ]
  • [ 7677-24-9 ]
  • [ 936841-69-9 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 59, p. 14733 - 14737
  • 3
  • [ 3796-24-5 ]
  • [ 936841-69-9 ]
Reference: [1] Patent: WO2016/81290, 2016, A1,
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