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[ CAS No. 62451-84-7 ] {[proInfo.proName]}

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Chemical Structure| 62451-84-7
Chemical Structure| 62451-84-7
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Product Details of [ 62451-84-7 ]

CAS No. :62451-84-7 MDL No. :MFCD04039762
Formula : C10H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GMEBDKGPPKAPEM-UHFFFAOYSA-N
M.W : 218.17 Pubchem ID :2734603
Synonyms :

Calculated chemistry of [ 62451-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.31
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.18 mg/ml ; 0.000826 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.149 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0369 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 62451-84-7 ]

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 [ 62451-84-7 ]

* 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 [ 62451-84-7 ]
  • Downstream synthetic route of [ 62451-84-7 ]

[ 62451-84-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 62451-84-7 ]
  • [ 455-01-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 42, p. 14737 - 14741
[2] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 2
  • [ 67-56-1 ]
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
YieldReaction ConditionsOperation in experiment
100% Heating / reflux To a solution of (3-Trifluoromethyl-phenyl)-acetic acid in methanol (1200 mL) was added concentrated sulfuric acid (50 mL). The mixture was heated at reflux overnight. The solution was concentrated in vacuo and water (600 mL) was added to the residue. The solution was extracted with ethyl acetate (3.x.400 mL) and the organic layer was washed with water. The solution was dried over anhydrous sodium sulfate and purified with column chromatography (ethyl acetate: petroleum ether=1:20) to give the product (108 g, 100percent) as a yellow oil.
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 13, p. 2843 - 2866
[2] Patent: US2005/234046, 2005, A1, . Location in patent: Page/Page column 97
[3] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
[4] Tetrahedron Letters, 2018, vol. 59, # 22, p. 2161 - 2166
[5] Patent: US2479295, 1946, ,
  • 3
  • [ 30359-53-6 ]
  • [ 62451-84-7 ]
Reference: [1] Patent: US4426536, 1984, A,
[2] Patent: US4426536, 1984, A,
[3] Patent: US4426536, 1984, A,
  • 4
  • [ 401-78-5 ]
  • [ 96-34-4 ]
  • [ 62451-84-7 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 5, p. 1146 - 1153
  • 5
  • [ 67-56-1 ]
  • [ 349-75-7 ]
  • [ 201230-82-2 ]
  • [ 616-38-6 ]
  • [ 62451-84-7 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 5, p. 969 - 972
  • 6
  • [ 705-29-3 ]
  • [ 62451-84-7 ]
Reference: [1] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
[2] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
  • 7
  • [ 2338-76-3 ]
  • [ 62451-84-7 ]
Reference: [1] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 8
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 548 - 551
  • 9
  • [ 186581-53-3 ]
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
Reference: [1] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 10
  • [ 349-75-7 ]
  • [ 62451-84-7 ]
Reference: [1] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
  • 11
  • [ 454-92-2 ]
  • [ 62451-84-7 ]
Reference: [1] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
  • 12
  • [ 67-56-1 ]
  • [ 1360789-05-4 ]
  • [ 62451-84-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 548 - 551
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