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[ CAS No. 1245913-20-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1245913-20-5
Chemical Structure| 1245913-20-5
Chemical Structure| 1245913-20-5
Structure of 1245913-20-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1245913-20-5 ]

CAS No. :1245913-20-5 MDL No. :MFCD11848371
Formula : C7H2ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YNOOOWSRQHMRAA-UHFFFAOYSA-N
M.W : 206.55 Pubchem ID :53404470
Synonyms :

Calculated chemistry of [ 1245913-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.96
TPSA : 36.68 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.237 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.283 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0495 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1245913-20-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1245913-20-5 ]

* 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 [ 1245913-20-5 ]
  • Downstream synthetic route of [ 1245913-20-5 ]

[ 1245913-20-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 33252-28-7 ]
  • [ 39971-65-8 ]
  • [ 1245913-20-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 32, p. 12122 - 12134
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