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[ CAS No. 6758-34-5 ] {[proInfo.proName]}

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Chemical Structure| 6758-34-5
Chemical Structure| 6758-34-5
Structure of 6758-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6758-34-5 ]

CAS No. :6758-34-5 MDL No. :MFCD12755183
Formula : C9H7F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UHYXPZNNZRASOQ-UHFFFAOYSA-N
M.W : 216.16 Pubchem ID :46942158
Synonyms :

Calculated chemistry of [ 6758-34-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.22
TPSA : 48.91 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.767 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.51 mg/ml ; 0.00699 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0502 mg/ml ; 0.000232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 6758-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6758-34-5 ]

* 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.

  • Downstream synthetic route of [ 6758-34-5 ]
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