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[ CAS No. 62620-71-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 62620-71-7
Chemical Structure| 62620-71-7
Chemical Structure| 62620-71-7
Structure of 62620-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62620-71-7 ]

CAS No. :62620-71-7 MDL No. :MFCD11518682
Formula : C11H9F3O Boiling Point : -
Linear Structure Formula :- InChI Key :UHPCUZXSDJQOPS-UHFFFAOYSA-N
M.W : 214.18 Pubchem ID :14915117
Synonyms :

Calculated chemistry of [ 62620-71-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 17.07 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 3.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.126 mg/ml ; 0.000587 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.252 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.011 mg/ml ; 0.0000515 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 62620-71-7 ]

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 [ 62620-71-7 ]

* 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 [ 62620-71-7 ]
  • Downstream synthetic route of [ 62620-71-7 ]

[ 62620-71-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 145485-43-4 ]
  • [ 62620-71-7 ]
Reference: [1] Patent: US6906080, 2005, B1, . Location in patent: Page/Page column 15
  • 2
  • [ 29480-10-2 ]
  • [ 62620-71-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 29, p. 7924 - 7927
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