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[ CAS No. 832114-00-8 ] {[proInfo.proName]}

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Chemical Structure| 832114-00-8
Chemical Structure| 832114-00-8
Structure of 832114-00-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 832114-00-8 ]

CAS No. :832114-00-8 MDL No. :MFCD05863910
Formula : C11H18BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CVLHETBAROWASE-UHFFFAOYSA-N
M.W : 223.08 Pubchem ID :2758656
Synonyms :
Chemical Name :3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

Calculated chemistry of [ 832114-00-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.73
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.91
TPSA : 44.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.397 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.418 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0535 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 832114-00-8 ]

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 [ 832114-00-8 ]

* 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 [ 832114-00-8 ]
  • Downstream synthetic route of [ 832114-00-8 ]

[ 832114-00-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 10558-25-5 ]
  • [ 73183-34-3 ]
  • [ 832114-00-8 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1366 - 1369
  • 2
  • [ 10558-25-5 ]
  • [ 185990-03-8 ]
  • [ 832114-00-8 ]
  • [ 387353-84-6 ]
Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 3
  • [ 10557-85-4 ]
  • [ 25015-63-8 ]
  • [ 832114-00-8 ]
Reference: [1] Chemistry Letters, 2011, vol. 40, # 7, p. 702 - 704
[2] Chemistry Letters, 2011, vol. 40, # 7, p. 702 - 704
  • 4
  • [ 832114-00-8 ]
  • [ 1613695-14-9 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 26, p. 9308 - 9319
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