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[ CAS No. 81565-19-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 81565-19-7
Chemical Structure| 81565-19-7
Chemical Structure| 81565-19-7
Structure of 81565-19-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 81565-19-7 ]

CAS No. :81565-19-7 MDL No. :MFCD07368053
Formula : C6H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :YNYROPYZSZBORI-UHFFFAOYSA-N
M.W : 181.54 Pubchem ID :12140226
Synonyms :

Calculated chemistry of [ 81565-19-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.25
TPSA : 12.89 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.294 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.973 mg/ml ; 0.00536 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0541 mg/ml ; 0.000298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 81565-19-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 81565-19-7 ]

* 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 [ 81565-19-7 ]
  • Downstream synthetic route of [ 81565-19-7 ]

[ 81565-19-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 158063-66-2 ]
  • [ 81565-19-7 ]
Reference: [1] Patent: CN108892638, 2018, A, . Location in patent: Paragraph 0017; 0019; 0020; 0021; 0023; 0025; 0027; 0029
  • 2
  • [ 77332-79-7 ]
  • [ 81290-20-2 ]
  • [ 81565-19-7 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 18, p. 3793 - 3798
  • 3
  • [ 77332-79-7 ]
  • [ 81565-19-7 ]
Reference: [1] Patent: WO2008/18639, 2008, A2, . Location in patent: Page/Page column 109
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