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[ CAS No. 933486-45-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 933486-45-4
Chemical Structure| 933486-45-4
Chemical Structure| 933486-45-4
Structure of 933486-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 933486-45-4 ]

CAS No. :933486-45-4 MDL No. :MFCD18417587
Formula : C11H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GYUCOKUPAXSPHW-UHFFFAOYSA-N
M.W : 203.19 Pubchem ID :16112715
Synonyms :

Calculated chemistry of [ 933486-45-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.05
TPSA : 59.42 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.174 mg/ml ; 0.000856 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0729 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.126 mg/ml ; 0.000619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 933486-45-4 ]

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 [ 933486-45-4 ]

* 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 [ 933486-45-4 ]
  • Downstream synthetic route of [ 933486-45-4 ]

[ 933486-45-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 933486-45-4 ]
  • [ 219763-85-6 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235
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