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[ CAS No. 40503-87-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40503-87-5
Chemical Structure| 40503-87-5
Chemical Structure| 40503-87-5
Structure of 40503-87-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40503-87-5 ]

CAS No. :40503-87-5 MDL No. :MFCD11850087
Formula : C12H13FO Boiling Point : -
Linear Structure Formula :- InChI Key :LIAPPURFKRACQO-UHFFFAOYSA-N
M.W : 192.23 Pubchem ID :18953142
Synonyms :

Calculated chemistry of [ 40503-87-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.49
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.389 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.12 mg/ml ; 0.00583 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.019 mg/ml ; 0.0000991 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 40503-87-5 ]

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 [ 40503-87-5 ]

* 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 [ 40503-87-5 ]
  • Downstream synthetic route of [ 40503-87-5 ]

[ 40503-87-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 217476-14-7 ]
  • [ 40503-87-5 ]
YieldReaction ConditionsOperation in experiment
98.5% With formic acid In toluene for 2 h; Reflux Fourth Step: The compound (34) (52.3 g), formic acid (87percent; 58.6 ml), and toluene (200 ml) were mixed, and the mixture was heated under reflux for 2 hours. The reaction mixture was cooled to 30 °C, and then water (200 ml) and toluene (300 ml) were added and mixed thereto. The mixture was then allowed to stand until it had separated into two phases of organic and aqueous phases, and an extractive operation was carried out. The organic phase obtained was fractionated, washed with water, a saturated aqueous solution of sodium hydrogencarbonate and water, and then dried over anhydrous magnesium sulfate. The solution obtained was purified by means of recrystallization from heptane and dried, giving 41.9 g of 1-(3-fluorophenyl)-cyclohexane-4-one (35). The yield based on a compound (34) was 98.5percent.
93.7% With formic acid In toluene for 3 h; Inert atmosphere; Reflux The compound (18) (61.9 g), formic acid (120 g) and toluene (120 ml) were put in a reaction vessel under a nitrogen atmosphere, heated under reflux for 3 hours, and cooled slowly to room temperature. Water (300 ml) and toluene (300 ml) were added and mixed thereto. The mixture was allowed to stand until it had separated into two phases, the organic and aqueous phases, and an extractive operation to an organic phase was carried out. The organic phase was fractionated, and washed sequentially with a saturated aqueous solution of sodium hydrogencarbonate and water, and then dried over anhydrous magnesium sulfate. Then the solvent of the solution was distilled off under reduced pressure, and the residue was purified with a fractional operation by means of column chromatography using a mixed solvent of toluene and ethyl acetate (toluene: ethyl acetate= 9:1 by volume) as an eluent and silica gel as a stationary phase powder and dried, giving 47.2 g of 4-(3-fluorophenyl)cyclohexanone (19). The yield based on the compound (18) was 93.7percent.
3.01 g With hydrogenchloride In water; acetone at 20℃; To a solution of 8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene (3.96 g) in acetone(30 ml) was added 6 mol/1 hydrochloric acid (3 ml) at room temperature. The mixturewas stirred at room temperature overnight. The solvent was evaporated under reducedpressure. To the mixture was added saturated brine, and the mixture was extracted withethyl acetate. The organic layer was dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gelchromatography (ethyl acetate/hexane) to give the title compound (3.01 g).MS, found: 193.1.
Reference: [1] Patent: EP2206695, 2010, A1, . Location in patent: Page/Page column 57-58
[2] Patent: EP2279990, 2011, A1, . Location in patent: Page/Page column 51
[3] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026,4
[4] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026
[5] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 20208 - 20208
[6] Patent: WO2017/135306, 2017, A1, . Location in patent: Paragraph 0138
  • 2
  • [ 1073-06-9 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026,4
[2] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026
[3] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 20208 - 20208
[4] Patent: WO2014/140279, 2014, A1,
[5] Patent: CN107573212, 2018, A,
  • 3
  • [ 4746-97-8 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026,4
[2] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026
[3] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 20208 - 20208
[4] Patent: WO2014/140279, 2014, A1,
[5] Patent: CN107573212, 2018, A,
[6] Patent: WO2018/54365, 2018, A1,
  • 4
  • [ 17318-03-5 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1972, vol. 15, # 12, p. 1239 - 1243
[2] Patent: WO2018/54365, 2018, A1,
  • 5
  • [ 170011-47-9 ]
  • [ 40503-87-5 ]
Reference: [1] Patent: WO2017/135306, 2017, A1,
  • 6
  • [ 768-35-4 ]
  • [ 40503-87-5 ]
Reference: [1] Patent: WO2017/135306, 2017, A1,
  • 7
  • [ 680596-79-6 ]
  • [ 40503-87-5 ]
Reference: [1] Patent: WO2018/54365, 2018, A1,
  • 8
  • [ 1121-86-4 ]
  • [ 40503-87-5 ]
Reference: [1] Patent: WO2018/54365, 2018, A1,
  • 9
  • [ 40503-83-1 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1972, vol. 15, # 12, p. 1239 - 1243
  • 10
  • [ 13482-22-9 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1972, vol. 15, # 12, p. 1239 - 1243
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