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[ CAS No. 395-01-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 395-01-7
Chemical Structure| 395-01-7
Chemical Structure| 395-01-7
Structure of 395-01-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 395-01-7 ]

CAS No. :395-01-7 MDL No. :MFCD06246879
Formula : C8H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :OLYKCPDTXVZOQF-UHFFFAOYSA-N
M.W : 156.13 Pubchem ID :273286
Synonyms :

Calculated chemistry of [ 395-01-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.74
TPSA : 17.07 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.326 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.445 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.18 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 395-01-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 395-01-7 ]

* 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 [ 395-01-7 ]
  • Downstream synthetic route of [ 395-01-7 ]

[ 395-01-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 106-39-8 ]
  • [ 395-01-7 ]
  • [ 43141-66-8 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4149 - 4152
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