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[ CAS No. 134517-55-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 134517-55-8
Chemical Structure| 134517-55-8
Chemical Structure| 134517-55-8
Structure of 134517-55-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 134517-55-8 ]

CAS No. :134517-55-8 MDL No. :MFCD09954888
Formula : C8H3Cl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PIEAAARUUJGZGF-UHFFFAOYSA-N
M.W : 233.48 Pubchem ID :22707069
Synonyms :

Calculated chemistry of [ 134517-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.57
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.0086 mg/ml ; 0.0000369 mol/l
Class : Moderately soluble
Log S (Ali) : -4.34
Solubility : 0.0108 mg/ml ; 0.000046 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00153 mg/ml ; 0.00000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.65

Safety of [ 134517-55-8 ]

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

Application In Synthesis of [ 134517-55-8 ]

* 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 [ 134517-55-8 ]
  • Downstream synthetic route of [ 134517-55-8 ]

[ 134517-55-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 78754-81-1 ]
  • [ 134517-55-8 ]
Reference: [1] Patent: US5688803, 1997, A,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5141 - 5156
  • 2
  • [ 2148-56-3 ]
  • [ 134517-55-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 12, p. 5141 - 5156
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