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[ CAS No. 3107-21-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3107-21-9
Chemical Structure| 3107-21-9
Chemical Structure| 3107-21-9
Structure of 3107-21-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3107-21-9 ]

CAS No. :3107-21-9 MDL No. :MFCD16817656
Formula : C6H2Cl3F Boiling Point : -
Linear Structure Formula :- InChI Key :DGWPPUWATNWMOW-UHFFFAOYSA-N
M.W : 199.44 Pubchem ID :15743604
Synonyms :

Calculated chemistry of [ 3107-21-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.43
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 4.48
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.83

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0174 mg/ml ; 0.0000872 mol/l
Class : Moderately soluble
Log S (Ali) : -3.73
Solubility : 0.0369 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.0059 mg/ml ; 0.0000296 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 3107-21-9 ]

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 [ 3107-21-9 ]

* 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 [ 3107-21-9 ]
  • Downstream synthetic route of [ 3107-21-9 ]

[ 3107-21-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 634-91-3 ]
  • [ 3107-21-9 ]
Reference: [1] Acta Chimica Academiae Scientiarum Hungaricae, 1957, vol. 10, p. 227,229
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