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[ CAS No. 124467-23-8 ] {[proInfo.proName]}

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Chemical Structure| 124467-23-8
Chemical Structure| 124467-23-8
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Product Details of [ 124467-23-8 ]

CAS No. :124467-23-8 MDL No. :MFCD16140178
Formula : C9H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :CSPMWYOOKWBXRI-UHFFFAOYSA-N
M.W : 181.59 Pubchem ID :22125194
Synonyms :

Calculated chemistry of [ 124467-23-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.71
TPSA : 12.89 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) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0426 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.116 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00461 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 124467-23-8 ]

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

Application In Synthesis of [ 124467-23-8 ]

* 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 [ 124467-23-8 ]
  • Downstream synthetic route of [ 124467-23-8 ]

[ 124467-23-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 612-62-4 ]
  • [ 455955-27-8 ]
  • [ 124467-23-8 ]
  • [ 77119-53-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 5, p. 661 - 671
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