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[ CAS No. 312936-89-3 ] {[proInfo.proName]}

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Chemical Structure| 312936-89-3
Chemical Structure| 312936-89-3
Structure of 312936-89-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 312936-89-3 ]

CAS No. :312936-89-3 MDL No. :MFCD03428511
Formula : C8H8BF3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UCNRYDKUBYQIOW-UHFFFAOYSA-N
M.W : 219.95 Pubchem ID :24901776
Synonyms :

Calculated chemistry of [ 312936-89-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.76
TPSA : 49.69 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.33
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.96 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 1.01 mg/ml ; 0.00459 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.08 mg/ml ; 0.0049 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 312936-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 312936-89-3 ]

* 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 [ 312936-89-3 ]
  • Downstream synthetic route of [ 312936-89-3 ]

[ 312936-89-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5419-55-6 ]
  • [ 454-90-0 ]
  • [ 312936-89-3 ]
Reference: [1] Patent: WO2008/12623, 2008, A1, . Location in patent: Page/Page column 70-71
  • 2
  • [ 454-90-0 ]
  • [ 312936-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1724 - 1739
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