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[ CAS No. 142994-09-0 ] {[proInfo.proName]}

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Chemical Structure| 142994-09-0
Chemical Structure| 142994-09-0
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Product Details of [ 142994-09-0 ]

CAS No. :142994-09-0 MDL No. :MFCD03094162
Formula : C8H4ClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RKZXXMAQKMOZLK-UHFFFAOYSA-N
M.W :224.56 Pubchem ID :2773856
Synonyms :

Calculated chemistry of [ 142994-09-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.41
TPSA : 37.3 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.117 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0882 mg/ml ; 0.000393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.118 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 142994-09-0 ]

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 [ 142994-09-0 ]

* 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 [ 142994-09-0 ]
  • Downstream synthetic route of [ 142994-09-0 ]

[ 142994-09-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 124-38-9 ]
  • [ 142994-09-0 ]
Reference: [1] Patent: US2006/14777, 2006, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 23399-77-1 ]
  • [ 142994-09-0 ]
Reference: [1] Patent: EP487357, 1992, A1,
  • 3
  • [ 320-41-2 ]
  • [ 142994-09-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 4
  • [ 623-03-0 ]
  • [ 142994-09-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
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