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[ CAS No. 146781-28-4 ] {[proInfo.proName]}

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Chemical Structure| 146781-28-4
Chemical Structure| 146781-28-4
Structure of 146781-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 146781-28-4 ]

CAS No. :146781-28-4 MDL No. :MFCD00228186
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XSNKLGMYKSJLHQ-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :308541
Synonyms :

Calculated chemistry of [ 146781-28-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.07
TPSA : 46.53 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.757 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.329 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.354 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 146781-28-4 ]

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 [ 146781-28-4 ]

* 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 [ 146781-28-4 ]
  • Downstream synthetic route of [ 146781-28-4 ]

[ 146781-28-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2031-62-1 ]
  • [ 1571-08-0 ]
  • [ 146781-28-4 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: With dicarbonyl(pentamethylcyclopentadienyl)(4-methoxyphenyl)iron In dichloromethane for 4 h; Inert atmosphere; Irradiation; Schlenk technique
Stage #2: With sodium hydroxide In methanol; waterSchlenk technique; Inert atmosphere
General procedure: In a Schlenk tube under 1 atm of argon, a solution of the substrate (2 mmol, 1 equiv), the precatalyst (0.04 mmol, 0.02 equiv), and the silane (3 mmol, 1.5 equiv) in methylene chloride (15 mL) was irradiated for 4h. After removal of the solvent, methanol (5 mL) and aqueous NaOH solution (2.5 M, 5 mL) were added and the resulting suspension was stirred overnight. Neutralization with aqueous HCl solution (2 M, 30 mL) and brine (20 mL) followed by standard workup gave the desired products as pure yellow oils.
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 37, p. 5015 - 5018
  • 2
  • [ 6232-88-8 ]
  • [ 146781-28-4 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 510[2] Chem. Zentralbl., 1914, vol. 85, # II, p. 1271
  • 3
  • [ 84545-14-2 ]
  • [ 146781-28-4 ]
Reference: [1] Chemische Berichte, 1895, vol. 28, p. 1141
  • 4
  • [ 133017-02-4 ]
  • [ 146781-28-4 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 510[2] Chem. Zentralbl., 1914, vol. 85, # II, p. 1271
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