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[ CAS No. 83121-15-7 ] {[proInfo.proName]}

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Chemical Structure| 83121-15-7
Chemical Structure| 83121-15-7
Structure of 83121-15-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 83121-15-7 ]

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Product Details of [ 83121-15-7 ]

CAS No. :83121-15-7 MDL No. :MFCD00044104
Formula : C6H3Cl2F2N Boiling Point : -
Linear Structure Formula :- InChI Key :KLECNQGLBJHVSH-UHFFFAOYSA-N
M.W : 198.00 Pubchem ID :2774000
Synonyms :

Calculated chemistry of [ 83121-15-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.78
TPSA : 26.02 ?2

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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.133 mg/ml ; 0.000673 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.25 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0291 mg/ml ; 0.000147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 83121-15-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 83121-15-7 ]

* 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.

  • Downstream synthetic route of [ 83121-15-7 ]

[ 83121-15-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 137640-84-7 ]
  • [ 83121-15-7 ]
  • C19H9Cl2F5N2O2 [ No CAS ]
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