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[ CAS No. 203302-92-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 203302-92-5
Chemical Structure| 203302-92-5
Structure of 203302-92-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 203302-92-5 ]

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Product Details of [ 203302-92-5 ]

CAS No. :203302-92-5 MDL No. :MFCD00236591
Formula : C7H5BrClF Boiling Point : -
Linear Structure Formula :- InChI Key :VHQALVHKNXDJRY-UHFFFAOYSA-N
M.W : 223.47 Pubchem ID :2736227
Synonyms :

Calculated chemistry of [ 203302-92-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.08
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0254 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.113 mg/ml ; 0.000504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.54
Solubility : 0.00646 mg/ml ; 0.0000289 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.72

Safety of [ 203302-92-5 ]

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 [ 203302-92-5 ]

* 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 [ 203302-92-5 ]

[ 203302-92-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 203302-92-5 ]
  • [ 557-21-1 ]
  • [ 796600-15-2 ]
YieldReaction ConditionsOperation in experiment
71% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 120℃; for 2h;Product distribution / selectivity; Example 8 2-Chloro-4-fluoro-3-methylbenzonitrile (198RL18) 3-Bromo-2-chloro-6-fluorotoluene (7.0 g, 31 mmol), zinc cyanide (3.7 g, 31 mmol) and tetrakis(triphenylphosphine)palladium(0) (1.81 g, 1.56 mmol) was added to a flask under argon atmosphere. Dry DMF (35 mL) was added and the reaction mixture was stirred under argon at 120 C. The reaction was monitored by GC-MS and full conversion was observed after 2 hours. The mixture was diluted with dichloromethane (300 mL), washed with water (100 mL) and 4% magnesium sulfate solution (100 mL), dried over magnesium sulphate, filtered, and evaporated to give a clear oil. The product was further purified by column chromatography on silica gel using n-heptane/ethyl acetate (9:1) giving a white solid (3.79 g, 71%). 1H-NMR (CDCl3) delta 7.43 (dd, 1H, J=5.6, 8.8, Ar-H), 6.87 (t, 1H, J=8.8, Ar-H), 2.36 (d, 3H, J=2.4, CH3).
42% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 200℃; for 0.0416667h;Microwave;Product distribution / selectivity; Example 3 2-Chloro-4-fluoro-3-methylbenzonitrile (165RL87a) 3-Bromo-2-chloro-6-fluorotoluene 165RL91 (173 mg, 0.78 mmol), zinc cyanide (91 mg, 0.78 mmol) and tetrakis(triphenylphosphine)palladium(0) (27 mg, 23 mumol) was charged in a vial, DMF (1 mL) added, and the mixture irradiated for 150 sec at 200 C. in a microwave oven. Diethyl ether (30 ml) was added and the reaction mixture washed with magnesium sulphate (4% solution, 3*20 mL) followed by brine (20 mL). The organic layer was dried and evaporated. The product was further purified by column chromatography on silica gel using n-heptane/ethyl acetate (9:1) giving a white solid (55 mg, 42%). GC/MS m/z 169 [M+H]+. 1H-NMR (CDCl3, 300 MHz) delta 7.43 (dd, 1H, J=5.6, 8.8, Ar-H), 6.87 (t, 1H, J=8.8, Ar-H), 2.36 (d, 3H, J=2.4, CH3).
  • 2
  • [ 203302-92-5 ]
  • zinc cyanide [ No CAS ]
  • [ 796600-15-2 ]
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