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[ CAS No. 101987-86-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 101987-86-4
Chemical Structure| 101987-86-4
Chemical Structure| 101987-86-4
Structure of 101987-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101987-86-4 ]

CAS No. :101987-86-4 MDL No. :MFCD09037898
Formula : C11H8ClF3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LZMXLCPYJNRWNQ-UHFFFAOYSA-N
M.W : 280.63 Pubchem ID :10934859
Synonyms :

Calculated chemistry of [ 101987-86-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.23
TPSA : 43.37 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.129 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0904 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00582 mg/ml ; 0.0000207 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.28

Safety of [ 101987-86-4 ]

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 [ 101987-86-4 ]

* 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 [ 101987-86-4 ]
  • Downstream synthetic route of [ 101987-86-4 ]

[ 101987-86-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1071-46-1 ]
  • [ 101513-78-4 ]
  • [ 101987-86-4 ]
Reference: [1] Patent: US4771054, 1988, A,
[2] Patent: US4885386, 1989, A,
  • 2
  • [ 101513-77-3 ]
  • [ 101987-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 9, p. 2262 - 2267
  • 3
  • [ 101513-78-4 ]
  • [ 101987-86-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 9, p. 2262 - 2267
  • 4
  • [ 6148-64-7 ]
  • [ 101513-78-4 ]
  • [ 101987-86-4 ]
Reference: [1] Synthesis, 1993, # 3, p. 290 - 292
  • 5
  • [ 101987-86-4 ]
  • [ 127199-27-3 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 20, p. 7049 - 7051
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