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[ CAS No. 68755-36-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68755-36-2
Chemical Structure| 68755-36-2
Chemical Structure| 68755-36-2
Structure of 68755-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68755-36-2 ]

CAS No. :68755-36-2 MDL No. :MFCD18392386
Formula : C10H8BrF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLXQANRLIUVBKP-UHFFFAOYSA-N
M.W : 297.07 Pubchem ID :22754129
Synonyms :

Calculated chemistry of [ 68755-36-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.5
TPSA : 37.3 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 4.64
Log Po/w (MLOGP) : 3.67
Log Po/w (SILICOS-IT) : 3.66
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0529 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0569 mg/ml ; 0.000192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.0145 mg/ml ; 0.000049 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 68755-36-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68755-36-2 ]

* 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 [ 68755-36-2 ]
  • Downstream synthetic route of [ 68755-36-2 ]

[ 68755-36-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 68755-36-2 ]
  • [ 68755-37-3 ]
YieldReaction ConditionsOperation in experiment
51% With n-butyllithium In tetrahydrofuran; hexane for 0.25 h; Step D
6-(Trifluoromethyl)indan-1-one
To a solution of 3-[2-bromo-4-(trifluoromethyl)phenyl]propanoic acid (6.40 g, 21.5 mmol) in THF (300 mL) and hexane (80 mL) at -78° C. was added a 2.5 M solution of n-butyllithium in hexane (19 mL).
After being stirred for 15 min, the mixture was poured into a 2 N HCl solution (150 mL).
The two layers were separated and the water layer was extracted by ether.
The combined organic layers were washed with NaHCO3 solution, water, brine, dried over MgSO4 and concentrated.
Column chromatography on silica (10-20percent EtOAC in hexane) provided the title compound (2.2 g, 51percent) as an oil. MS calculated for C10H7F3O: (M+H)+ 201; found 201.0.
Reference: [1] Patent: US2005/261310, 2005, A1, . Location in patent: Page/Page column 22
[2] Patent: US4132737, 1979, A,
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