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[ CAS No. 920979-05-1 ] {[proInfo.proName]}

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Chemical Structure| 920979-05-1
Chemical Structure| 920979-05-1
Structure of 920979-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 920979-05-1 ]

CAS No. :920979-05-1 MDL No. :MFCD13196665
Formula : C9H5F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOLZZXXQIDHNFB-UHFFFAOYSA-N
M.W : 230.14 Pubchem ID :57355869
Synonyms :

Calculated chemistry of [ 920979-05-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.05
TPSA : 65.98 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.442 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.32 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.152 mg/ml ; 0.000662 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 920979-05-1 ]

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 [ 920979-05-1 ]

* 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 [ 920979-05-1 ]
  • Downstream synthetic route of [ 920979-05-1 ]

[ 920979-05-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 920979-04-0 ]
  • [ 127-17-3 ]
  • [ 920979-05-1 ]
Reference: [1] Patent: US2008/125459, 2008, A1, . Location in patent: Page/Page column 16
[2] Patent: US2009/42873, 2009, A1, . Location in patent: Page/Page column 25
[3] Patent: US2010/41634, 2010, A1, . Location in patent: Page/Page column 20
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