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[ CAS No. 141091-37-4 ] {[proInfo.proName]}

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Chemical Structure| 141091-37-4
Chemical Structure| 141091-37-4
Structure of 141091-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141091-37-4 ]

CAS No. :141091-37-4 MDL No. :MFCD05663845
Formula : C12H21BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QNZFUMVTUFOLRT-UHFFFAOYSA-N
M.W :208.10 Pubchem ID :10932675
Synonyms :

Calculated chemistry of [ 141091-37-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.15
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.231 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.185 mg/ml ; 0.000887 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.26 mg/ml ; 0.00125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.73

Safety of [ 141091-37-4 ]

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 [ 141091-37-4 ]

* 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 [ 141091-37-4 ]
  • Downstream synthetic route of [ 141091-37-4 ]

[ 141091-37-4 ] Synthesis Path-Upstream   1~29

  • 1
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2680 - 2683
  • 2
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
  • 3
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 1416899-54-1 ]
  • [ 87100-15-0 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
[2] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
  • 4
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[2] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
[3] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
  • 5
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 25240-59-9 ]
  • [ 110-82-7 ]
  • [ 10221-56-4 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Letters in Organic Chemistry, 2012, vol. 9, # 4, p. 257 - 262
  • 6
  • [ 28075-50-5 ]
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[2] Journal of Medicinal Chemistry, 2000, vol. 43, # 22, p. 4288 - 4312
[3] Chemistry Letters, 2000, # 2, p. 126 - 127
[4] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[5] Chemistry Letters, 2000, # 2, p. 126 - 127
  • 7
  • [ 2044-08-8 ]
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[2] Chemistry Letters, 2000, # 2, p. 126 - 127
[3] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[4] Chemistry Letters, 2000, # 2, p. 126 - 127
  • 8
  • [ 17497-53-9 ]
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 607 - 610
[2] Patent: CN106632440, 2017, A, . Location in patent: Paragraph 0083-0087
[3] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
[4] Journal of the American Chemical Society, 2002, vol. 124, # 27, p. 8001 - 8006
  • 9
  • [ 212127-65-6 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of the American Chemical Society, 1998, vol. 120, # 31, p. 7995 - 7996
  • 10
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2680 - 2683
  • 11
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 16, p. 4291 - 4294
  • 12
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 24, p. 4051 - 4053
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 24, p. 4051 - 4053
[3] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[4] Angewandte Chemie - International Edition, 2010, vol. 49, # 24, p. 4051 - 4053
  • 13
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[2] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[3] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[4] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[5] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[6] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[7] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[8] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[9] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
  • 14
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 20, p. 7715 - 7723
[2] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[3] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[4] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[5] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[6] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[7] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[8] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[9] Journal of the American Chemical Society, 2014, vol. 136, # 2, p. 801 - 809
[10] Organic Letters, 2014, vol. 16, # 2, p. 632 - 635
  • 15
  • [ 17497-53-9 ]
  • [ 25015-63-8 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Synthesis, 2000, # 6, p. 778 - 780
  • 16
  • [ 28075-50-5 ]
  • [ 25015-63-8 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Synthesis, 2000, # 6, p. 778 - 780
  • 17
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
  • 18
  • [ 636-82-8 ]
  • [ 141091-37-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 16, p. 4291 - 4294
  • 19
  • [ 1226953-81-6 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 15, p. 7199 - 7204
  • 20
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 1416899-54-1 ]
  • [ 141091-37-4 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
[2] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
  • 21
  • [ 60857-51-4 ]
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 39, p. 4991 - 4994
  • 22
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 1416899-54-1 ]
  • [ 87100-15-0 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
[2] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
  • 23
  • [ 108-94-1 ]
  • [ 73183-34-3 ]
  • [ 141091-37-4 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 15, p. 7199 - 7204
  • 24
  • [ 40365-64-8 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 39, p. 4991 - 4994
  • 25
  • [ 73183-34-3 ]
  • [ 110-83-8 ]
  • [ 87100-15-0 ]
  • [ 167773-14-0 ]
  • [ 141091-37-4 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 6, p. 907 - 909
[2] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
[3] Dalton Transactions, 2013, vol. 42, # 3, p. 746 - 752
  • 26
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 25240-59-9 ]
  • [ 110-82-7 ]
  • [ 10221-56-4 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Letters in Organic Chemistry, 2012, vol. 9, # 4, p. 257 - 262
  • 27
  • [ 17497-53-9 ]
  • [ 141091-37-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 51, p. 16832 - 16836[2] Angew. Chem., 2018, vol. 130, p. 17074 - 17078,5
  • 28
  • [ 76-09-5 ]
  • [ 141091-37-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 51, p. 16832 - 16836[2] Angew. Chem., 2018, vol. 130, p. 17074 - 17078,5
  • 29
  • [ 141091-37-4 ]
  • [ 89490-05-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 31, p. 7799 - 7803
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