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[ CAS No. 6325-41-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6325-41-3
Chemical Structure| 6325-41-3
Chemical Structure| 6325-41-3
Structure of 6325-41-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6325-41-3 ]

CAS No. :6325-41-3 MDL No. :MFCD00156879
Formula : C11H14O Boiling Point : -
Linear Structure Formula :- InChI Key :COUZAGXGXFTWTH-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :232459
Synonyms :

Calculated chemistry of [ 6325-41-3 ]

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 : 50.72
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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.198 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.15 mg/ml ; 0.000927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0444 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6325-41-3 ]

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 [ 6325-41-3 ]

* 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 [ 6325-41-3 ]
  • Downstream synthetic route of [ 6325-41-3 ]

[ 6325-41-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 66622-39-7 ]
  • [ 6325-41-3 ]
Reference: [1] Patent: WO2005/28429, 2005, A2, . Location in patent: Page/Page column 57
[2] Patent: WO2003/97617, 2003, A1, . Location in patent: Page/Page column 45
[3] Patent: WO2004/108661, 2004, A1, . Location in patent: Page/Page column 41
[4] Patent: WO2005/28454, 2005, A1, . Location in patent: Page/Page column 45
[5] Patent: WO2006/34004, 2006, A2, . Location in patent: Page/Page column 57
[6] Patent: WO2004/838, 2003, A1, . Location in patent: Page 64
  • 2
  • [ 22881-48-7 ]
  • [ 6325-41-3 ]
YieldReaction ConditionsOperation in experiment
6% With Dimethylphenylsilane; C19H8O7Ru3 In 1,4-dioxane at 50℃; for 2 h; Inert atmosphere General procedure: In a 20 mL two-necked flask, (μ3, η2, η3, η5 - acenaphthylene)Ru3(CO)7 (1 or 0.1 molpercent to the vinyl ether) was dissolved in a minimum amount of dry dioxane. To this solution, hydrosilane (10~30 molpercent to the vinyl ether) was added and the mixture was stirred at 50 °C for 30 min. The initial orange color of the solution was darkened. Then, the vinyl ether was added dropwise and the mixture was stirred at 50 °C. After the reaction, volatiles were removed under reduced pressure and the product was purified by chromatography (silica-gel) eluting with hexane/EtOAc to afford the product.
Reference: [1] Tetrahedron, 2012, vol. 68, # 15, p. 3243 - 3252
  • 3
  • [ 1196-67-4 ]
  • [ 89984-56-5 ]
  • [ 6325-41-3 ]
  • [ 285566-28-1 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 52, p. 7365 - 7368
  • 4
  • [ 2629-47-2 ]
  • [ 556-82-1 ]
  • [ 92-52-4 ]
  • [ 6325-41-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1999, vol. 574, # 1, p. 3 - 10
  • 5
  • [ 4394-85-8 ]
  • [ 515-40-2 ]
  • [ 6325-41-3 ]
Reference: [1] Patent: US6369110, 2002, B1, . Location in patent: Page column 65-66
  • 6
  • [ 3805-10-5 ]
  • [ 6325-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 16, p. 2379 - 2384
  • 7
  • [ 617-94-7 ]
  • [ 6325-41-3 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 15, p. 3243 - 3252
  • 8
  • [ 21438-74-4 ]
  • [ 6325-41-3 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 8, p. 1045 - 1048
  • 9
  • [ 1010-48-6 ]
  • [ 6325-41-3 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 8, p. 1045 - 1048
  • 10
  • [ 515-40-2 ]
  • [ 122-51-0 ]
  • [ 6325-41-3 ]
Reference: [1] Journal of Organic Chemistry, 1964, vol. 29, # 7, p. 1663 - 1669
  • 11
  • [ 35293-35-7 ]
  • [ 122-51-0 ]
  • [ 6325-41-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1974, p. 2124 - 2128
  • 12
  • [ 67-66-3 ]
  • [ 6325-41-3 ]
  • [ 1010-48-6 ]
  • [ 75-07-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1934, vol. 511, p. 13,38
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