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[ CAS No. 607354-69-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 607354-69-8
Chemical Structure| 607354-69-8
Chemical Structure| 607354-69-8
Structure of 607354-69-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 607354-69-8 ]

CAS No. :607354-69-8 MDL No. :MFCD05864757
Formula : C13H14F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CZYGUSOIAORVRC-UHFFFAOYSA-N
M.W : 273.25 Pubchem ID :11033023
Synonyms :

Calculated chemistry of [ 607354-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.47
TPSA : 40.54 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.102 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0939 mg/ml ; 0.000344 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.193 mg/ml ; 0.000706 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 607354-69-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 607354-69-8 ]

* 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 [ 607354-69-8 ]
  • Downstream synthetic route of [ 607354-69-8 ]

[ 607354-69-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1126-09-6 ]
  • [ 607354-69-8 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 12, p. 2145 - 2149
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