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[ CAS No. 105365-51-3 ] {[proInfo.proName]}

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Chemical Structure| 105365-51-3
Chemical Structure| 105365-51-3
Structure of 105365-51-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105365-51-3 ]

CAS No. :105365-51-3 MDL No. :MFCD03427054
Formula : C10H15BO3 Boiling Point : -
Linear Structure Formula :CH3(CH2)3OC6H4B(OH)2 InChI Key :QUPFQMXWFNJUNJ-UHFFFAOYSA-N
M.W : 194.04 Pubchem ID :3836310
Synonyms :

Calculated chemistry of [ 105365-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.18
TPSA : 49.69 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.925 mg/ml ; 0.00477 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.368 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.451 mg/ml ; 0.00232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 105365-51-3 ]

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 [ 105365-51-3 ]

* 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 [ 105365-51-3 ]
  • Downstream synthetic route of [ 105365-51-3 ]

[ 105365-51-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105365-51-3 ]
  • [ 122-94-1 ]
YieldReaction ConditionsOperation in experiment
96% With dihydrogen peroxide In acetonitrile at 30 - 35℃; for 0.166667 h; Schlenk technique General procedure: an oven-dried Schlenk flask was allowed to cool to room temperature and charged sequentially with arylboronic acid (1 mmol), MeCN (3.0 mL) and silica chloride (0.5 mmol). The reaction was then activated by addition of 30percent H2O2 (1.0 equiv.) and stirred at 30–35 °C for the required time as given in Table 5. The progress of reaction was monitored by TLC. After complete conversion of starting material, the reaction mixture was filtered to remove silica gel. The reaction mixture was neutralized with 5percent NaHCO3 solution (5 mL). Then the product was extracted with ethyl acetate (30 mL) and subsequently washed with distilled water (10 mL). The organic extract was dried over Na2SO4 and the solvent was removed under reduced pressure. The resultant product was purified by column chromatography using silica gel with n-hexane and ethyl acetate as solvent to get the pure product. The structure of the product was confirmed by GC–MS, M.P. and 1H NMR spectroscopic techniques.
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 33, p. 3323 - 3326
  • 2
  • [ 39969-57-8 ]
  • [ 105365-51-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 2003, vol. 391, p. 41 - 56
  • 3
  • [ 109-65-9 ]
  • [ 106-41-2 ]
  • [ 105365-51-3 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 7, p. 2370 - 2383
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