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[ CAS No. 1126650-66-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1126650-66-5
Chemical Structure| 1126650-66-5
Chemical Structure| 1126650-66-5
Structure of 1126650-66-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1126650-66-5 ]

CAS No. :1126650-66-5 MDL No. :MFCD17392630
Formula : C9H16FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BONSKTIHNARTGJ-UHFFFAOYSA-N
M.W : 205.23 Pubchem ID :25260281
Synonyms :

Calculated chemistry of [ 1126650-66-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.04
TPSA : 49.77 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 15.6 mg/ml ; 0.076 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 18.6 mg/ml ; 0.0907 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 18.3 mg/ml ; 0.0891 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 1126650-66-5 ]

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 [ 1126650-66-5 ]

* 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 [ 1126650-66-5 ]
  • Downstream synthetic route of [ 1126650-66-5 ]

[ 1126650-66-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1126650-66-5 ]
  • [ 1126650-67-6 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 5, p. 2250 - 2253
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