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[ CAS No. 28314-80-9 ] {[proInfo.proName]}

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Chemical Structure| 28314-80-9
Chemical Structure| 28314-80-9
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Product Details of [ 28314-80-9 ]

CAS No. :28314-80-9 MDL No. :MFCD00042398
Formula : C7H3F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SJZATRRXUILGHH-UHFFFAOYSA-N
M.W : 176.09 Pubchem ID :520373
Synonyms :

Calculated chemistry of [ 28314-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.28
TPSA : 37.3 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.882 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.44 mg/ml ; 0.00816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.436 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 28314-80-9 ]

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 [ 28314-80-9 ]

* 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 [ 28314-80-9 ]
  • Downstream synthetic route of [ 28314-80-9 ]

[ 28314-80-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 124-38-9 ]
  • [ 2367-76-2 ]
  • [ 28314-80-9 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With magnesium In tetrahydrofuran at 30 - 35℃; for 1 h;
Stage #2: at 10℃;
Tetrahydrofuran (50ml) and magnesium (5.87 g) were taken into a reaction vessel sequentially. The reaction mixture was heated to 40°C and l-bromo-2,4,6- trifluorobenzene solution (47 g in 185 ml THF) was added drop wise at 30 to 35°C. Reaction mass was stirred for 1 hour. Grignard reagent thus formed was cooled to 0°C to 10°C and carbon dioxide gas was purged into it. Reaction progress was monitored by HPLC. After completion of the reaction, reaction mass was quenched with 10percent aqueous hydrochloric acid (200 g) and extracted with methyl tertiary butyl ether (200 g). The organic layer was concentrated and water was added to it. pH was adjusted using base to dissolve the crude 2, 4,6-trifluorobenzoic acid alkali salt and washed with dichloromethane. The aqueous layer was acidified with cone, hydrochloric acid till complete precipitation and precipitated product was filtered. The 2,4,6-trifluorobenzoic acid was obtained by recrystallizing crude product with water: methanol mixture (80:20). (0133) Yield: 60percent (0134) Purity: 99.8 percent (by HPLC)
Reference: [1] Patent: WO2018/163210, 2018, A2, . Location in patent: Page/Page column 13-14
  • 2
  • [ 124-38-9 ]
  • [ 372-38-3 ]
  • [ 28314-80-9 ]
Reference: [1] Journal of the American Chemical Society, 2001, vol. 123, # 16, p. 3822 - 3823
[2] Journal of Physical Chemistry A, 2000, vol. 104, # 2, p. 352 - 361
[3] Beilstein Journal of Organic Chemistry, 2011, vol. 7, p. 892 - 896
  • 3
  • [ 372-38-3 ]
  • [ 28314-80-9 ]
Reference: [1] Patent: US4758590, 1988, A,
  • 4
  • [ 1443144-29-3 ]
  • [ 28314-80-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 25, p. 9342 - 9345
  • 5
  • [ 159090-73-0 ]
  • [ 28314-80-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 25, p. 9342 - 9345
  • 6
  • [ 2368-53-8 ]
  • [ 28314-80-9 ]
Reference: [1] Patent: WO2018/163210, 2018, A2,
  • 7
  • [ 13656-36-5 ]
  • [ 28314-80-9 ]
Reference: [1] Patent: WO2018/163210, 2018, A2,
  • 8
  • [ 67-56-1 ]
  • [ 28314-80-9 ]
  • [ 191478-99-6 ]
Reference: [1] Patent: US6342602, 2002, B1, . Location in patent: Page column 21,29
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