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[ CAS No. 261763-21-7 ]

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3d Animation Molecule Structure of 261763-21-7
Chemical Structure| 261763-21-7
Chemical Structure| 261763-21-7
Structure of 261763-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 261763-21-7 ]

CAS No. :261763-21-7 MDL No. :MFCD01631355
Formula : C8H6ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :LUMJBVGPYBBQAP-UHFFFAOYSA-N
M.W :210.58 g/mol Pubchem ID :2778112
Synonyms :

Calculated chemistry of [ 261763-21-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.58
TPSA : 20.23 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.85
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.23 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.503 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0387 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 261763-21-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 261763-21-7 ]

* 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 [ 261763-21-7 ]
  • Downstream synthetic route of [ 261763-21-7 ]

[ 261763-21-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 261763-21-7 ]
  • [ 90381-07-0 ]
YieldReaction ConditionsOperation in experiment
82% With pyridinium chlorochromate In diethyl ether; dichloromethane for 3 h; Dissolve (5-chloro-2-trifluoromethylphenyl)-methanol (347 mg, 1.66 mmol) in dichloromethane (10 mL). Add pyridinium chlorochromate (717 mg, 3.32 mmol) and stir for 2 h. Dilute with diethyl ether and stir for 1 h. Filter and concentrate. Chromatograph on silica gel eluting with 10percent ethyl acetate in hexane to give the title compound as a clear EPO <DP n="15"/>oil (285 mg, 82percent). 1HNMR (400 MHz, MeOH-d4) δ 10.33 (s, IH), 7.90 (s, IH), 7.69 (d, IH5 J = 8.4 Hz), 7.54 (d, IH, J = 8.4 Hz).
Reference: [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 13-14
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