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[ CAS No. 826-73-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 826-73-3
Chemical Structure| 826-73-3
Chemical Structure| 826-73-3
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Product Details of [ 826-73-3 ]

CAS No. :826-73-3 MDL No. :MFCD00004144
Formula : C11H12O Boiling Point : -
Linear Structure Formula :- InChI Key :KWHUHTFXMNQHAA-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :70003
Synonyms :

Calculated chemistry of [ 826-73-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.1
TPSA : 17.07 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.245 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.435 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0349 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 826-73-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 826-73-3 ]

* 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 [ 826-73-3 ]
  • Downstream synthetic route of [ 826-73-3 ]

[ 826-73-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 826-73-3 ]
  • [ 298-12-4 ]
  • [ 25823-52-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 17, p. 2707 - 2718
  • 2
  • [ 1779-49-3 ]
  • [ 826-73-3 ]
  • [ 40562-09-2 ]
YieldReaction ConditionsOperation in experiment
88% With potassium <i>tert</i>-butylate In tetrahydrofuran; diethyl ether at 20℃; Inert atmosphere General procedure: To a stirred suspension of methyltriphenylphosphonium bromide (1.5 equiv.) in diethylether(25-45 mL) under argon was added dropwise a solution of potassium-tert-butoxide 1M in THF (1.5 equiv.). The reaction mixture was immediately turned to yellow. After refluxing for 1 hour, the corresponding ketone (1.0 equiv.) was added in portions. The mixture was stirred at room temperature overnight. After completion, the reaction mixture was then hydrolyzed by water (5-8mL). The organic phase was separated and aqueous phase was extracted by diethyl ether (2 x 10mL). The combined organic phases were washed with water (20mLx2), brine (20mLx1), dried over anhydrous MgSO4 and concentrated under reduced pressure to yield crude product. Purification of this crude product by a suitable method afforded the corresponding alkene.
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 27, p. 4119 - 4123
[2] Journal of the American Chemical Society, 2017, vol. 139, # 40, p. 13969 - 13972
[3] Macromolecules, 2013, vol. 46, # 9, p. 3314 - 3323
[4] Journal of Organometallic Chemistry, 1995, vol. 502, # 1-2, p. 169 - 176
[5] Angewandte Chemie - International Edition, 2017, vol. 56, # 14, p. 4028 - 4032[6] Angew. Chem., 2017, vol. 129, # 14, p. 4086 - 4090,5
[7] Journal of the American Chemical Society, 2018, vol. 140, # 48, p. 16387 - 16391
  • 3
  • [ 2065-66-9 ]
  • [ 826-73-3 ]
  • [ 40562-09-2 ]
Reference: [1] Molecules, 2005, vol. 10, # 1, p. 217 - 225
  • 4
  • [ 826-73-3 ]
  • [ 40562-09-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1962, p. 1325 - 1331
  • 5
  • [ 826-73-3 ]
  • [ 19493-09-5 ]
  • [ 40562-09-2 ]
Reference: [1] Journal of the American Chemical Society, 1972, vol. 94, # 9, p. 3143 - 3148
  • 6
  • [ 826-73-3 ]
  • [ 870679-59-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 23, p. 7351 - 7362
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