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[ CAS No. 344-95-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 344-95-6
Chemical Structure| 344-95-6
Structure of 344-95-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 344-95-6 ]

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Product Details of [ 344-95-6 ]

CAS No. :344-95-6 MDL No. :MFCD00221473
Formula : C8H7F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :NTWTYYSQPAYEAE-UHFFFAOYSA-N
M.W : 204.15 Pubchem ID :2777415
Synonyms :

Calculated chemistry of [ 344-95-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.34
TPSA : 55.12 ?2

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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 7.54 mg/ml ; 0.0369 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 18.1 mg/ml ; 0.0889 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.239 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 344-95-6 ]

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 [ 344-95-6 ]

* 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.

  • Downstream synthetic route of [ 344-95-6 ]

[ 344-95-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 10102-94-0 ]
  • [ 344-95-6 ]
  • N'-[(5-bromo-1-methyl-1H-indol-3-yl)methylene]-2-(trifluoromethyl)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With potassium hydroxide; In ethanol; at 20℃; for 3h; General procedure: To a mixture of 2-(trifluoromethyl) (1 mmol) and aromatic aldehyde (1 mmol) in ethanol (5 mL), was added (4 mmol) of 50 % of potassium hydroxide. Stirred the reaction mass for 2-3 h reaction was monitored by TLC. After completion of the reaction the ethanol was distilled off from the reaction mass, the solid mass poured in to cold water (25 mL) filtered off the product then washed with cold water and the compounds were confirmed by their spectral data.
  • 2
  • [ 5683-31-8 ]
  • [ 344-95-6 ]
  • <SUP>2-(trifluoromethyl)-N'-(3-(trimethylsilyl)propynoyl)benzohydrazide</SUP> [ No CAS ]
YieldReaction ConditionsOperation in experiment
73.2% 3-(trimethylsilyl)propionic acid with (200 mg, 1.41 mmol) was dissolved in dichloromethane (2 ml). Oxalyl chloride thereto (0.127 ml, 1.48 mmol), and stirred for 3 hours at room temperature was added a DMF (1 drop). The compound obtained in Example 137-2 thereto (288 mg, 1.41 mmol), triethylamine (0.216 ml, 1.55 mmol) and stirred overnight at room temperature added. After the reaction was washed with saturated brine by the addition of chloroform. Dried with magnesium sulfate, and the solvent was evaporated. The residue was purified by silica gel column chromatography (SNAP 10 g, hexane / ethyl acetate) to give the title compound (339 mg, 73.2%) as a white solid.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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