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[ CAS No. 27465-51-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27465-51-6
Chemical Structure| 27465-51-6
Chemical Structure| 27465-51-6
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Product Details of [ 27465-51-6 ]

CAS No. :27465-51-6 MDL No. :MFCD00191646
Formula : C11H14O Boiling Point : -
Linear Structure Formula :- InChI Key :VGQRIILEZYZAOE-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :583750
Synonyms :

Calculated chemistry of [ 27465-51-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.22
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.85

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.204 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.158 mg/ml ; 0.000972 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0195 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 27465-51-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27465-51-6 ]

* 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 [ 27465-51-6 ]
  • Downstream synthetic route of [ 27465-51-6 ]

[ 27465-51-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 97-94-9 ]
  • [ 1445317-56-5 ]
  • [ 27465-51-6 ]
YieldReaction ConditionsOperation in experiment
88% With Pd(1,3-bis(2,6-diisopropyl)phenylimidazolylidene)Cl2(3-ClPy); potassium carbonate In tetrahydrofuran; tert-butyl methyl ether at 20℃; for 24 h; Inert atmosphere; Schlenk technique General procedure: A Schlenk tube (20 mL) charged with amide (0.5 mmol), PEPPSI (0.025 mmol, 5 molpercent), and K2CO3(2 equiv) was degassed and then refilled with nitrogen, three times. Then, solvent MTBE (6.0 mL)was added via syringe followed by 0.75 mL (1.5 equiv) borane solution (1 M in THF), which wascommercially available or was in situ prepared by hydroboration of olefin. The resulted mixture stirred for 24 h at room temperature under N2 atmosphere. The reaction was quenched with iced water(5 mL) and extracted with MTBE (2 x 5 mL). The combined MTBE extracts were dried over anhydrousNa2SO4. After filtration, solvents were removed by rotavapor to afford the crude product, which waspurified by flash column chromatography on silica gel using petroleum ether/EtOAc as the eluents.
Reference: [1] Molecules, 2018, vol. 23, # 10,
  • 2
  • [ 100-41-4 ]
  • [ 79-03-8 ]
  • [ 27465-51-6 ]
Reference: [1] Chemische Berichte, 1899, vol. 32, p. 1563
[2] Die Pharmazie, 1969, vol. 24, # 12, p. 735 - 745
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 48, p. 11651 - 11656
  • 3
  • [ 132560-66-8 ]
  • [ 3585-52-2 ]
  • [ 27465-51-6 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 4, p. 1243 - 1260
  • 4
  • [ 104037-22-1 ]
  • [ 27465-51-6 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 3160,3164
  • 5
  • [ 100-41-4 ]
  • [ 123-62-6 ]
  • [ 27465-51-6 ]
Reference: [1] Pharmaceutical Bulletin, 1956, vol. 4, p. 182,184
  • 6
  • [ 646-06-0 ]
  • [ 27465-51-6 ]
  • [ 6091-44-7 ]
  • [ 56839-43-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 8, p. 1676 - 1678
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