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[ CAS No. 454185-96-7 ] {[proInfo.proName]}

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Chemical Structure| 454185-96-7
Chemical Structure| 454185-96-7
Structure of 454185-96-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 454185-96-7 ]

CAS No. :454185-96-7 MDL No. :MFCD09997796
Formula : C9H11BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CKXOGMXYISAZGN-UHFFFAOYSA-N
M.W : 193.99 Pubchem ID :11264019
Synonyms :

Calculated chemistry of [ 454185-96-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.13
TPSA : 66.76 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : -0.92
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 6.33 mg/ml ; 0.0326 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.91 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 3.27 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 454185-96-7 ]

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 [ 454185-96-7 ]

* 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 [ 454185-96-7 ]
  • Downstream synthetic route of [ 454185-96-7 ]

[ 454185-96-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 454185-98-9 ]
  • [ 454185-96-7 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 16, p. 2675 - 2678
  • 2
  • [ 13675-18-8 ]
  • [ 41841-16-1 ]
  • [ 454185-96-7 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 9, p. 2985 - 2988
  • 3
  • [ 14199-15-6 ]
  • [ 454185-96-7 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 16, p. 2675 - 2678
  • 4
  • [ 147283-85-0 ]
  • [ 454185-96-7 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 16, p. 2675 - 2678
  • 5
  • [ 454185-96-7 ]
  • [ 1217501-08-0 ]
YieldReaction ConditionsOperation in experiment
58% With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 21℃; for 12 h; General procedure: To a 5 mL Schlenk tube were added aryl / heteroaryl acetates 3 (1.0 mmol, 1.0 equiv.), vinyl diphenylsulfonium triflate (434.4 mg, 1.2 mmol, 1.2 equiv.) and DMSO (5 mL). The mixture was stirred at room temperature for 2 min and to the mixture was added DBU (456 mg, 3 mmol, 3.0 equiv.). The mixture was stirred for 12 hours at room temperature till the reaction was complete. To the resulting mixture was added saturated ammonium chloride solution (25 mL), and the mixture was then extracted with EtOAc (3 x 150 mL). The combined organic layers were washed with H2O (2 x 30 mL), dried with anhydrous sodium sulfate. After concentration, product 4 was purified using column chromatography on silica gel using an appropriate eluent.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 14, p. 1443 - 1445
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