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[ CAS No. 346603-63-2 ] {[proInfo.proName]}

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Chemical Structure| 346603-63-2
Chemical Structure| 346603-63-2
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Product Details of [ 346603-63-2 ]

CAS No. :346603-63-2 MDL No. :MFCD14698066
Formula : C10H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KFJGSNVBDYRBAD-UHFFFAOYSA-N
M.W : 218.17 Pubchem ID :17837619
Synonyms :

Calculated chemistry of [ 346603-63-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.69
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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 3.95
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.14 mg/ml ; 0.000641 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.126 mg/ml ; 0.000579 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0384 mg/ml ; 0.000176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 346603-63-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 346603-63-2 ]

* 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 [ 346603-63-2 ]
  • Downstream synthetic route of [ 346603-63-2 ]

[ 346603-63-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 62089-35-4 ]
  • [ 346603-63-2 ]
YieldReaction ConditionsOperation in experiment
89% Reflux Example 1
(S)-3-Cyclopentyl-N-(1-methyl-1H-pyrazol-3-yl)-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-propionamide
To a solution of 2-methyl-3-trifluoromethyl-benzoic acid (Apollo, 1 g, 4.90 mmol) in methanol (20 mL) was added concentrated sulfuric acid (0.5 mL) and the resulting mixture was heated to reflux overnight.
The cooled reaction mixture was concentrated and diluted with water (25 mL) and a saturated sodium bicarbonate solution (25 mL).
The mixture was extracted with ethyl acetate (50 mL), the organic phases combined, washed with water and dried over magnesium sulfate.
The mixture was filtered and evaporated to give 2-methyl-3-trifluoromethyl-benzoic acid methyl ester (0.95 g, 4.35 mmol, 89percent); 1H NMR (300 MHz, CDCl3) δ ppm 2.65 (s, 3H), 3.94 (s, 3H), 7.35 (t, J=7.85 Hz, 1H), 7.72-8.01 (m, 2H).
88% at 75℃; To a 500 mL round bottom equipped with an Airflux Condenser and stir bar was added 2- methyl-3-(trifluoromethyl)benzoic acid (30 g, 147 mmol). The solid was taken up in Methanol (101 ml) and to that solution was slowly added sulfuric acid (8.22 ml, 154 mmol). The reaction was then fitted with the condenser and heated to 75 0C overnight. The reaction was cooled back to room temperature, and neutralized by slow addition of IN NaOH (-155 mL). The solution was then extracted with 3 X 300 mL Et2O, the organic layer dried over magnesium sulfate, and concentrated to an oil, which solidified under vacuum to give off white solid methyl 2-methyl-3-(trifluoromethyl)benzoate (28.25 g, 129 mmol, 88 percent yield) 1U NMR (400 MHz, DMSO-J6) δ ppm 2.54 (d, J=I.77 Hz, 3H) 3.89 (s, 3H) 7.53 (t, J=7.83 Hz, IH) 7.89 (d, J=7.83 Hz, IH) 7.97 (d, J=7.83 Hz, IH).
Reference: [1] Patent: US2012/283271, 2012, A1, . Location in patent: Page/Page column 10
[2] Patent: WO2010/135504, 2010, A1, . Location in patent: Page/Page column 101
  • 2
  • [ 680-15-9 ]
  • [ 52570-33-9 ]
  • [ 346603-63-2 ]
Reference: [1] Patent: US2003/216571, 2003, A1, . Location in patent: Page/Page column 62-63
  • 3
  • [ 62089-35-4 ]
  • [ 74-88-4 ]
  • [ 346603-63-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 360 - 365
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