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[ CAS No. 153254-09-2 ] {[proInfo.proName]}

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Chemical Structure| 153254-09-2
Chemical Structure| 153254-09-2
Structure of 153254-09-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153254-09-2 ]

CAS No. :153254-09-2 MDL No. :MFCD01631349
Formula : C8H5BF6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLYPBMBWKYALCG-UHFFFAOYSA-N
M.W : 257.93 Pubchem ID :2782667
Synonyms :

Calculated chemistry of [ 153254-09-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.27
TPSA : 40.46 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.189 mg/ml ; 0.000734 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.21 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.222 mg/ml ; 0.000861 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 153254-09-2 ]

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

Application In Synthesis of [ 153254-09-2 ]

* 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 [ 153254-09-2 ]
  • Downstream synthetic route of [ 153254-09-2 ]

[ 153254-09-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 121-43-7 ]
  • [ 327-75-3 ]
  • [ 153254-09-2 ]
Reference: [1] Patent: US2009/36460, 2009, A1, . Location in patent: Page/Page column 7; 8
  • 2
  • [ 121-43-7 ]
  • [ 402-31-3 ]
  • [ 7732-18-5 ]
  • [ 153254-09-2 ]
  • [ 681812-07-7 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 19, p. 6064 - 6068
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