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[ CAS No. 108-58-7 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 108-58-7
Chemical Structure| 108-58-7
Chemical Structure| 108-58-7
Structure of 108-58-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108-58-7 ]

CAS No. :108-58-7 MDL No. :MFCD00008701
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :STOUHHBZBQBYHH-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :7942
Synonyms :

Calculated chemistry of [ 108-58-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 52.6 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.07 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.55 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.542 mg/ml ; 0.00279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 108-58-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P310 UN#:1760
Hazard Statements:H315-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108-58-7 ]

* 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 [ 108-58-7 ]
  • Downstream synthetic route of [ 108-58-7 ]

[ 108-58-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108-58-7 ]
  • [ 699-83-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2014, vol. 160, p. 77 - 81
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