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[ CAS No. 380430-49-9 ] {[proInfo.proName]}

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Chemical Structure| 380430-49-9
Chemical Structure| 380430-49-9
Structure of 380430-49-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 380430-49-9 ]

CAS No. :380430-49-9 MDL No. :MFCD02093054
Formula : C11H16BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UBVOLHQIEQVXGM-UHFFFAOYSA-N
M.W :237.06 Pubchem ID :3613184
Synonyms :

Calculated chemistry of [ 380430-49-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 66.51
TPSA : 78.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : -0.86
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.81 mg/ml ; 0.00764 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.533 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.34 mg/ml ; 0.00566 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 380430-49-9 ]

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 [ 380430-49-9 ]

* 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 [ 380430-49-9 ]
  • Downstream synthetic route of [ 380430-49-9 ]

[ 380430-49-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 380430-49-9 ]
  • [ 118727-34-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
[2] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
  • 2
  • [ 76-09-5 ]
  • [ 380430-49-9 ]
  • [ 330793-01-6 ]
YieldReaction ConditionsOperation in experiment
99% With 1H-imidazole; iron(III) chloride In water; acetonitrile at 20℃; for 0.5 h; Inert atmosphere General procedure: To a solution of aryl boronic acid (1 mmol) in MeCN (4 mL) was added, sequentially, asolution of FeCl3 (8 mg, 0.05 mmol, 5 molpercent) in H2O (1 mL), imidazole (204 mg, 3 mmol)and pinacol (118 mg, 1 mmol). The resulting cloudy orange mixture was stirred at roomtemperature for 30 min. The reaction was then diluted with H2O (5 mL) and extracted withEt2O (3 x 8 mL). The combined organic extracts were dried (Na2SO4) and concentrated invacuo. The resulting oil was then purified by a filtration through a silica gel plug (eluting withEt2O), affording the title compound.
Reference: [1] Synlett, 2014, vol. 25, # 4, p. 551 - 555
  • 3
  • [ 330793-01-6 ]
  • [ 380430-49-9 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 35, p. 6657 - 6660
  • 4
  • [ 487-89-8 ]
  • [ 24424-99-5 ]
  • [ 380430-49-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9709 - 9724
  • 5
  • [ 89415-43-0 ]
  • [ 380430-49-9 ]
Reference: [1] Patent: US2006/4002, 2006, A1, . Location in patent: Page/Page column 40
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