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[ CAS No. 171364-80-0 ] {[proInfo.proName]}

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Chemical Structure| 171364-80-0
Chemical Structure| 171364-80-0
Structure of 171364-80-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171364-80-0 ]

CAS No. :171364-80-0 MDL No. :MFCD02179438
Formula : C14H19BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :REIZEQZILPXYKS-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :2773500
Synonyms :

Calculated chemistry of [ 171364-80-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.2
TPSA : 44.76 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.151 mg/ml ; 0.000576 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.116 mg/ml ; 0.000441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.022 mg/ml ; 0.0000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 171364-80-0 ]

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 [ 171364-80-0 ]

* 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 [ 171364-80-0 ]
  • Downstream synthetic route of [ 171364-80-0 ]

[ 171364-80-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 93-58-3 ]
  • [ 73183-34-3 ]
  • [ 480425-35-2 ]
  • [ 171364-80-0 ]
  • [ 653589-95-8 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 31, p. 9783 - 9786
[2] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[3] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[4] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[5] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[6] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[7] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[8] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[9] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
[10] Chemical Communications, 2010, vol. 46, # 1, p. 159 - 161
  • 2
  • [ 171364-80-0 ]
  • [ 223127-49-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 19, p. 5812 - 5817
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