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[ CAS No. 72316-17-7 ]

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Chemical Structure| 72316-17-7
Chemical Structure| 72316-17-7
Structure of 72316-17-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72316-17-7 ]

CAS No. :72316-17-7 MDL No. :MFCD03427284
Formula : C9H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :161.99 g/mol Pubchem ID :6019835
Synonyms :

Calculated chemistry of of [ 72316-17-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.63
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.942 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.812 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.85 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 72316-17-7 ]

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 [ 72316-17-7 ]

* 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 [ 72316-17-7 ]
  • Downstream synthetic route of [ 72316-17-7 ]

[ 72316-17-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 766-97-2 ]
  • [ 274-07-7 ]
  • [ 72316-17-7 ]
YieldReaction ConditionsOperation in experiment
48%
Stage #1: for 18 h; Reflux
Stage #2: at 20℃; for 4 h;
[00140] 1-Ethynyl-4-methylbenzene (0.50 mL, 3.94 mmol, 1.00 eq) and catecholborane (0.50 mL, 4.73 mmol, 1 .20 eq) were dissolved in THF (1 .5 mL) and the mixture was refluxed for 18h. The solvent was evaporated and then H20 (1 mL) was added. The suspension was vigorously stirred for 4 h at room temperature. The solid was filtered and recrystallized with water. (E)-5-phenylpent-1-en-1-ylboronic acid (309.4 mg, 1.90 mmol, 48percent) was then filtered and dried under vacuum.1H NMR (400 MHz, DMSO-d6) OH /ppm 7.73 (5, 2H), 7.36 (d, J= 7.9 Hz, 2H), 7.18 (d, J= 7.9 Hz, 2H), 6.05 (d, J= 18.3 Hz, 1H), 2.31 (5, 3H).13C NMR (101 MHz, DMSO) Oc /ppm: 146.2, 138.4, 135.4, 129.8 (20), 127.0 (20), 21 .3.
Reference: [1] Patent: WO2016/198836, 2016, A1, . Location in patent: Paragraph 00140
[2] Organic Letters, 2014, vol. 16, # 13, p. 3444 - 3447
  • 2
  • [ 766-97-2 ]
  • [ 72316-17-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 11, p. 2803 - 2807
[2] Journal of Medicinal Chemistry, 2001, vol. 44, # 13, p. 2133 - 2138
[3] Angewandte Chemie - International Edition, 2011, vol. 50, # 2, p. 519 - 522
[4] Australian Journal of Chemistry, 2011, vol. 64, # 1, p. 62 - 67
[5] Organic and Biomolecular Chemistry, 2015, vol. 13, # 26, p. 7136 - 7139
[6] Advanced Synthesis and Catalysis, 2018, vol. 360, # 19, p. 3667 - 3671
  • 3
  • [ 766-97-2 ]
  • [ 72316-17-7 ]
Reference: [1] Patent: EP1018514, 2000, A1,
  • 4
  • [ 149777-84-4 ]
  • [ 72316-17-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 26, p. 7136 - 7139
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 19, p. 3667 - 3671
  • 5
  • [ 174153-82-3 ]
  • [ 72316-17-7 ]
Reference: [1] Australian Journal of Chemistry, 2011, vol. 64, # 1, p. 62 - 67
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