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[ CAS No. 779353-64-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 779353-64-9
Chemical Structure| 779353-64-9
Chemical Structure| 779353-64-9
Structure of 779353-64-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 779353-64-9 ]

CAS No. :779353-64-9 MDL No. :MFCD08448153
Formula : C8H7Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :QFSOXHZZXZVMHY-UHFFFAOYSA-N
M.W : 216.07 Pubchem ID :17750391
Synonyms :

Calculated chemistry of [ 779353-64-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.78
TPSA : 30.19 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0613 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0965 mg/ml ; 0.000447 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.039 mg/ml ; 0.00018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 779353-64-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 779353-64-9 ]

* 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 [ 779353-64-9 ]
  • Downstream synthetic route of [ 779353-64-9 ]

[ 779353-64-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 43024-15-3 ]
  • [ 779353-64-9 ]
Reference: [1] Patent: WO2016/160617, 2016, A2,
  • 2
  • [ 43024-14-2 ]
  • [ 779353-64-9 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 3, p. 231 - 235
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