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[ CAS No. 23384-72-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23384-72-7
Chemical Structure| 23384-72-7
Chemical Structure| 23384-72-7
Structure of 23384-72-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23384-72-7 ]

CAS No. :23384-72-7 MDL No. :MFCD00015505
Formula : C9H8F2O Boiling Point : -
Linear Structure Formula :- InChI Key :FSZOBSMJJFHVCQ-UHFFFAOYSA-N
M.W : 170.16 Pubchem ID :520050
Synonyms :

Calculated chemistry of [ 23384-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.36
TPSA : 17.07 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.301 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.451 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0347 mg/ml ; 0.000204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 23384-72-7 ]

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

Application In Synthesis of [ 23384-72-7 ]

* 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 [ 23384-72-7 ]
  • Downstream synthetic route of [ 23384-72-7 ]

[ 23384-72-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 369-33-5 ]
  • [ 68-12-2 ]
  • [ 23384-72-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 1, p. 66 - 69
  • 2
  • [ 34036-07-2 ]
  • [ 23384-72-7 ]
Reference: [1] Patent: US6159990, 2000, A,
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