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[ CAS No. 185990-03-8 ] {[proInfo.proName]}

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Chemical Structure| 185990-03-8
Chemical Structure| 185990-03-8
Structure of 185990-03-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 185990-03-8 ]

CAS No. :185990-03-8 MDL No. :MFCD05664111
Formula : C14H23BO2Si Boiling Point : -
Linear Structure Formula :- InChI Key :ARMSAQNLTKGMGM-UHFFFAOYSA-N
M.W : 262.23 Pubchem ID :10199126
Synonyms :

Calculated chemistry of [ 185990-03-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.4
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.21
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0153 mg/ml ; 0.0000585 mol/l
Class : Moderately soluble
Log S (Ali) : -4.31
Solubility : 0.0129 mg/ml ; 0.0000493 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00348 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.8

Safety of [ 185990-03-8 ]

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

Application In Synthesis of [ 185990-03-8 ]

* 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 [ 185990-03-8 ]
  • Downstream synthetic route of [ 185990-03-8 ]

[ 185990-03-8 ] Synthesis Path-Upstream   1~28

  • 1
  • [ 61676-62-8 ]
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Reference: [1] Chemistry - A European Journal, 2010, vol. 16, # 36, p. 10980 - 10983
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 6, p. 1785 - 1788[3] Angew. Chem., 2013, vol. 125, # 6, p. 1829 - 1832,4
[4] Advanced Synthesis and Catalysis, 2013, vol. 355, # 16, p. 3137 - 3140
[5] Chemistry - A European Journal, 2014, vol. 20, # 7, p. 1834 - 1838
[6] Angewandte Chemie - International Edition, 2016, vol. 55, # 39, p. 11810 - 11813[7] Angew. Chem., 2016, vol. 128, # 39, p. 11989 - 11992,4
  • 2
  • [ 768-33-2 ]
  • [ 25015-63-8 ]
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Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 9, p. 3204 - 3214
  • 3
  • [ 76-09-5 ]
  • [ 166329-94-8 ]
  • [ 185990-03-8 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 29, p. 8787 - 8800
[2] Chemical Communications, 1996, # 24, p. 2777 - 2778
  • 4
  • [ 3839-31-4 ]
  • [ 25015-63-8 ]
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Reference: [1] Organometallics, 2000, vol. 19, # 22, p. 4647 - 4649
[2] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 126 - 131
  • 5
  • [ 3839-31-4 ]
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Reference: [1] Organometallics, 2000, vol. 19, # 22, p. 4647 - 4649
[2] Organic Letters, 2013, vol. 15, # 13, p. 3294 - 3297
  • 6
  • [ 3839-31-4 ]
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  • [ 185990-03-8 ]
Reference: [1] Organometallics, 2000, vol. 19, # 22, p. 4647 - 4649
  • 7
  • [ 301181-44-2 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 8
  • [ 1433442-95-5 ]
  • [ 100-39-0 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 9
  • [ 1433443-02-7 ]
  • [ 100-39-0 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 10
  • [ 74-88-4 ]
  • [ 768-32-1 ]
  • [ 1145-98-8 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 11
  • [ 75-77-4 ]
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  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 12
  • [ 1433442-95-5 ]
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  • [ 1433443-17-4 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 13
  • [ 1433443-02-7 ]
  • [ 74-88-4 ]
  • [ 1433443-17-4 ]
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Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 14
  • [ 100-39-0 ]
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  • [ 103-29-7 ]
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Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 15
  • [ 104-95-0 ]
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  • [ 190788-58-0 ]
Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 16
  • [ 586-78-7 ]
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 17
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 18
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 19
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Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 19997 - 20000
  • 20
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 21
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Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 19997 - 20000
  • 22
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 25
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 26
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
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Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
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