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[ CAS No. 70961-05-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70961-05-6
Chemical Structure| 70961-05-6
Chemical Structure| 70961-05-6
Structure of 70961-05-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70961-05-6 ]

CAS No. :70961-05-6 MDL No. :MFCD12828184
Formula : C7H9F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SYCYZTBFHCQFQZ-UHFFFAOYSA-N
M.W : 198.14 Pubchem ID :13379932
Synonyms :

Calculated chemistry of [ 70961-05-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.44
TPSA : 43.37 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 7.5 mg/ml ; 0.0378 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 3.98 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.93 mg/ml ; 0.00975 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 70961-05-6 ]

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 [ 70961-05-6 ]

* 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 [ 70961-05-6 ]
  • Downstream synthetic route of [ 70961-05-6 ]

[ 70961-05-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 70961-05-6 ]
  • [ 108-46-3 ]
  • [ 575-03-1 ]
Reference: [1] Bulletin of the Chemical Society of Ethiopia, 2010, vol. 24, # 2, p. 305 - 310
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