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[ CAS No. 151414-47-0 ] {[proInfo.proName]}

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Chemical Structure| 151414-47-0
Chemical Structure| 151414-47-0
Structure of 151414-47-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 151414-47-0 ]

CAS No. :151414-47-0 MDL No. :MFCD04115922
Formula : C7H7F2NO Boiling Point : -
Linear Structure Formula :- InChI Key :HQBURSNJKAITGQ-UHFFFAOYSA-N
M.W : 159.13 Pubchem ID :5185763
Synonyms :

Calculated chemistry of [ 151414-47-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.25
TPSA : 35.25 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.41 mg/ml ; 0.00886 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.8 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.309 mg/ml ; 0.00194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 151414-47-0 ]

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 [ 151414-47-0 ]

* 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 [ 151414-47-0 ]
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