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[ CAS No. 933-52-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 933-52-8
Chemical Structure| 933-52-8
Chemical Structure| 933-52-8
Structure of 933-52-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 933-52-8 ]

CAS No. :933-52-8 MDL No. :MFCD00001331
Formula : C8H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGCDVHNITQEYPO-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :13617
Synonyms :

Calculated chemistry of [ 933-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.34
TPSA : 34.14 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.16 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.15 mg/ml ; 0.00824 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.76 mg/ml ; 0.00542 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 933-52-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 933-52-8 ]

* 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 [ 933-52-8 ]
  • Downstream synthetic route of [ 933-52-8 ]

[ 933-52-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 933-52-8 ]
  • [ 105-58-8 ]
  • [ 1619-62-1 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 3106 - 3111
  • 2
  • [ 933-52-8 ]
  • [ 107-18-6 ]
  • [ 16386-93-9 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 3273 - 3279
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