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[ CAS No. 13826-27-2 ] {[proInfo.proName]}

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Chemical Structure| 13826-27-2
Chemical Structure| 13826-27-2
Structure of 13826-27-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13826-27-2 ]

CAS No. :13826-27-2 MDL No. :MFCD09842343
Formula : C12H8B2O4 Boiling Point : -
Linear Structure Formula :C6H4O2B2O2C6H4 InChI Key :WYBQOWXCLDXZNR-UHFFFAOYSA-N
M.W : 237.81 Pubchem ID :3488065
Synonyms :

Calculated chemistry of [ 13826-27-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.9
TPSA : 36.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0213 mg/ml ; 0.0000896 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0179 mg/ml ; 0.0000751 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0266 mg/ml ; 0.000112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.0

Safety of [ 13826-27-2 ]

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 [ 13826-27-2 ]

* 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 [ 13826-27-2 ]
  • Downstream synthetic route of [ 13826-27-2 ]

[ 13826-27-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 13826-27-2 ]
  • [ 274-07-7 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 44, p. 14831 - 14835
  • 2
  • [ 13826-27-2 ]
  • [ 536-74-3 ]
  • [ 6783-05-7 ]
Reference: [1] Journal of Organometallic Chemistry, 1996, vol. 507, # 1-2, p. 207 - 214
  • 3
  • [ 76-09-5 ]
  • [ 13826-27-2 ]
  • [ 87100-15-0 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 34, p. 10700 - 10704
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 46, p. 15227 - 15231[3] Angew. Chem., 2018, vol. 130, # 46, p. 15447 - 15451,5
  • 4
  • [ 76-09-5 ]
  • [ 13826-27-2 ]
  • [ 71017-85-1 ]
  • [ 517920-59-1 ]
Reference: [1] Chemistry - A European Journal, 2018,
  • 5
  • [ 76-09-5 ]
  • [ 13675-18-8 ]
  • [ 13826-27-2 ]
  • [ 1048970-17-7 ]
Reference: [1] Patent: WO2018/189157, 2018, A1, . Location in patent: Page/Page column 6
  • 6
  • [ 76-09-5 ]
  • [ 13826-27-2 ]
  • [ 1048970-17-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 34, p. 10700 - 10704
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