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[ CAS No. 123066-64-8 ] {[proInfo.proName]}

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Chemical Structure| 123066-64-8
Chemical Structure| 123066-64-8
Structure of 123066-64-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 123066-64-8 ]

CAS No. :123066-64-8 MDL No. :MFCD00220969
Formula : C11H7F6N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XOXBUERZFCPKDR-UHFFFAOYSA-N
M.W : 295.18 Pubchem ID :2740668
Synonyms :
Chemical Name :4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline

Calculated chemistry of [ 123066-64-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.97
TPSA : 43.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 5.8
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0467 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0681 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0137 mg/ml ; 0.0000466 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.12

Safety of [ 123066-64-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 123066-64-8 ]

* 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.

  • Downstream synthetic route of [ 123066-64-8 ]

[ 123066-64-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 123066-64-8 ]
  • [ 2991-28-8 ]
  • N-[4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-2,5-difluorobenzamide [ No CAS ]
  • 2
  • [ 20485-41-0 ]
  • [ 123066-64-8 ]
  • 4-methyl-4'-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]thiazole-5-carboxyanilide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-ethyl-3-(3-dimethylamino-propyl)-carbodiimide hydrochloride; In 1,2-dichloro-ethane; at 20℃; A mixture of <strong>[20485-41-0]4-methylthiazole-5-carboxylic acid</strong> (108 mg), 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline (223 mg), WSCD hydrochloride 152 mg) and DCE (5 ml) was stirred overnight at room temperature. Water (10 ml) was added to the reaction mixture, and the thus formed product was extracted with a mixed solvent of diethyl ether (5 ml) and ethyl acetate (10 ml). The extract was washed with 1 N hydrochloric acid, saturated sodium hydrogencarbonate aqueous solution and saturated brine in that order. The resulting organic layer was dried over anhydrous magnesium sulfate and then concentrated under a reduced pressure. The thus obtained residue was purified by silica gel column chromatography (eluent; n-hexane:ethyl acetate=3:1-2:1) and then recrystallized from a mixed solvent of ethyl acetate and n-hexane to give 4-methyl-4'-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]thiazole-5-carboxyanilide (143 mg) as colorless needles.
  • 3
  • [ 14190-59-1 ]
  • [ 123066-64-8 ]
  • 4'-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]thiazole-2-carboxanilide [ No CAS ]
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