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[ CAS No. 699016-24-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 699016-24-5
Chemical Structure| 699016-24-5
Chemical Structure| 699016-24-5
Structure of 699016-24-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 699016-24-5 ]

CAS No. :699016-24-5 MDL No. :MFCD08741376
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IBKNUJGSSUDSSJ-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :10796956
Synonyms :

Calculated chemistry of [ 699016-24-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.28
TPSA : 26.3 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.59 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 3.71 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.282 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 699016-24-5 ]

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 [ 699016-24-5 ]

* 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 [ 699016-24-5 ]

[ 699016-24-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 699016-24-5 ]
  • [ 1273596-37-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydride / dimethyl sulfoxide; mineral oil / 16 h / 0 - 50 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / ethanol; methanol; ethyl acetate / 16 h 3: PPA / 5 h / 100 °C
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