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[ CAS No. 116369-23-4 ]

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type HazMat fee
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Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
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3d Animation Molecule Structure of 116369-23-4
Chemical Structure| 116369-23-4
Chemical Structure| 116369-23-4
Structure of 116369-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116369-23-4 ]

CAS No. :116369-23-4 MDL No. :MFCD09832254
Formula : C7H5F4NO Boiling Point : 185.5°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :195.11 g/mol Pubchem ID :14439308
Synonyms :

Calculated chemistry of of [ 116369-23-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.49
TPSA : 35.25 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.24 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.191 mg/ml ; 0.000977 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.22 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 116369-23-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2810
Hazard Statements:H302-H311-H315-H319-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 116369-23-4 ]

* 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 [ 116369-23-4 ]
  • Downstream synthetic route of [ 116369-23-4 ]

[ 116369-23-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 352-67-0 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2011/22449, 2011, A1, . Location in patent: Page/Page column 46-47
  • 2
  • [ 123572-62-3 ]
  • [ 124170-06-5 ]
  • [ 116369-23-4 ]
  • [ 123572-63-4 ]
Reference: [1] Patent: WO2004/46120, 2004, A2, . Location in patent: Page 191
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