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[ CAS No. 2836-44-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2836-44-4
Chemical Structure| 2836-44-4
Chemical Structure| 2836-44-4
Structure of 2836-44-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2836-44-4 ]

CAS No. :2836-44-4 MDL No. :MFCD03265321
Formula : C6H5F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DBDRDWKBAGNHHS-UHFFFAOYSA-N
M.W : 178.11 Pubchem ID :135416727
Synonyms :

Calculated chemistry of [ 2836-44-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.83
TPSA : 45.75 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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.86 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 36.5 mg/ml ; 0.205 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.263 mg/ml ; 0.00148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 2836-44-4 ]

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 [ 2836-44-4 ]

* 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 [ 2836-44-4 ]
  • Downstream synthetic route of [ 2836-44-4 ]

[ 2836-44-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 124-42-5 ]
  • [ 372-31-6 ]
  • [ 2836-44-4 ]
Reference: [1] Patent: EP1333029, 2003, A1,
[2] Patent: WO2010/134478, 2010, A1, . Location in patent: Page/Page column 175; 176
  • 2
  • [ 2836-44-4 ]
  • [ 5993-98-6 ]
Reference: [1] Patent: WO2010/134478, 2010, A1, . Location in patent: Page/Page column 176
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