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[ CAS No. 175278-09-8 ] {[proInfo.proName]}

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Chemical Structure| 175278-09-8
Chemical Structure| 175278-09-8
Structure of 175278-09-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 175278-09-8 ]

CAS No. :175278-09-8 MDL No. :MFCD00179338
Formula : C7H5BrF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :QVILSWLYJYMGRN-UHFFFAOYSA-N
M.W : 256.02 Pubchem ID :737382
Synonyms :

Calculated chemistry of [ 175278-09-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.23
TPSA : 35.25 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 4.2
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0649 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0775 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.077 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 175278-09-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310 UN#:2810
Hazard Statements:H301-H317-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 175278-09-8 ]

* 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 [ 175278-09-8 ]
  • Downstream synthetic route of [ 175278-09-8 ]

[ 175278-09-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 175278-09-8 ]
  • [ 2252-44-0 ]
Reference: [1] Patent: WO2007/107820, 2007, A2, . Location in patent: Page/Page column 7
  • 2
  • [ 1535-75-7 ]
  • [ 175278-09-8 ]
Reference: [1] Patent: WO2007/107820, 2007, A2, . Location in patent: Page/Page column 7
  • 3
  • [ 67-56-1 ]
  • [ 175278-09-8 ]
  • [ 201230-82-2 ]
  • [ 457097-93-7 ]
YieldReaction ConditionsOperation in experiment
54% at 100℃; for 36 h; To a solution of 4-bromo-2-(trifluoromethoxy)aniline (10 g, 50.21 mmol) in methanol (150 mL) in a pressure tank reactor was added TEA (11.84 g, 117.01 mmol), Pd(dppf)Ci2 CH2Q2 (2.4 g, 2.94 mmol). Then the reactor was charged with CO (g) (20 atm). The resulting reaction was stirred for 1.5 days at 100°C. Then it was diluted with water (200 mL), extracted with ethyl acetate (3 x 100 mL) and the organic layers combined and dried in an oven under reduced pressure. The resulting mixture was concentrated in vacuo. The residue was purified by silica gel column chromatography with ethyl acetate/petroleum ether (1 :50) to afford methyl 4- amino-3-(trifluoromethoxy)benzoate as yellow solid (5 g, 54percent).
Reference: [1] Patent: WO2014/66795, 2014, A1, . Location in patent: Paragraph 0175
  • 4
  • [ 175278-09-8 ]
  • [ 886500-50-1 ]
Reference: [1] Patent: WO2014/66795, 2014, A1,
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