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[ CAS No. 100487-74-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100487-74-9
Chemical Structure| 100487-74-9
Chemical Structure| 100487-74-9
Structure of 100487-74-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100487-74-9 ]

CAS No. :100487-74-9 MDL No. :MFCD09839325
Formula : C8H5ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :QDUXBJGXHPPFJG-UHFFFAOYSA-N
M.W : 185.58 Pubchem ID :9794083
Synonyms :

Calculated chemistry of [ 100487-74-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.7
TPSA : 29.1 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.918 mg/ml ; 0.00495 mol/l
Class : Soluble
Log S (Ali) : -1.72
Solubility : 3.55 mg/ml ; 0.0191 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0304 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 100487-74-9 ]

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 [ 100487-74-9 ]

* 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 [ 100487-74-9 ]
  • Downstream synthetic route of [ 100487-74-9 ]

[ 100487-74-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100487-74-9 ]
  • [ 122509-72-2 ]
Reference: [1] Patent: US5736534, 1998, A,
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