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[ CAS No. 773873-72-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 773873-72-6
Chemical Structure| 773873-72-6
Chemical Structure| 773873-72-6
Structure of 773873-72-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 773873-72-6 ]

CAS No. :773873-72-6 MDL No. :MFCD06200977
Formula : C8H5F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NBBPHMUHCCIOJQ-UHFFFAOYSA-N
M.W : 190.12 Pubchem ID :2783211
Synonyms :

Calculated chemistry of [ 773873-72-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.6
TPSA : 26.3 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.55 mg/ml ; 0.00289 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.04 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0923 mg/ml ; 0.000485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 773873-72-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 773873-72-6 ]

* 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 [ 773873-72-6 ]
  • Downstream synthetic route of [ 773873-72-6 ]

[ 773873-72-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 773873-72-6 ]
  • [ 121602-93-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 130, p. 73 - 85
  • 2
  • [ 67-56-1 ]
  • [ 121602-93-5 ]
  • [ 773873-72-6 ]
YieldReaction ConditionsOperation in experiment
712 mg at 60℃; for 5 h; Cooling with ice Methanol (20 mL)Was added thionyl chloride (0.61 mL)And the mixture was stirred for 5 minutes under ice cooling.3,4,5-trifluorobenzoic acid (1.00 g) was added under ice-cooling,After raising the temperature to 60 ° C., the mixture was stirred for 5 hours.After cooling to room temperature, it was concentrated under reduced pressure.The residue was purified by silica gel column chromatography (ethyl acetate / hexane) to give the title compound (712 mg) as a colorless oil.
Reference: [1] Patent: WO2018/140809, 2018, A1, . Location in patent: Paragraph 00463
[2] Patent: JP2016/141632, 2016, A, . Location in patent: Paragraph 0516; 0518
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