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[ CAS No. 2039-85-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2039-85-2
Chemical Structure| 2039-85-2
Structure of 2039-85-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2039-85-2 ]

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Product Details of [ 2039-85-2 ]

CAS No. :2039-85-2 MDL No. :MFCD00000598
Formula : C8H7Cl Boiling Point : No data available
Linear Structure Formula :- InChI Key :BOVQCIDBZXNFEJ-UHFFFAOYSA-N
M.W : 138.59 Pubchem ID :14905
Synonyms :

Calculated chemistry of [ 2039-85-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.54
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) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.117 mg/ml ; 0.000845 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.242 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0515 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 2039-85-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2039-85-2 ]

* 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.

  • Downstream synthetic route of [ 2039-85-2 ]

[ 2039-85-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 2039-85-2 ]
  • [ 120121-01-9 ]
  • 2
  • [ 120121-01-9 ]
  • [ 2039-85-2 ]
  • 3
  • [ 890315-75-0 ]
  • [ 2039-85-2 ]
  • [ 131274-22-1 ]
  • tert-butyl 2-(benzamido)-4-((E)-2-(3-chlorophenyl)vinyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tributyl-amine; citric acid;palladium diacetate; In N,N-dimethyl acetamide; ethyl acetate; Example 127 0.076 mL of 3-chlorostyrene, 0.19 mL of tributylamine, 2.9 mg of tri-tert-butylphosphine tetrafluoroborate and 4.5 mg of palladium acetate were added to 2.0 mL of N,N-dimethylacetamide solution containing 0.15 g of tert-butyl 2-(benzamido)-4-bromobenzoate at room temperature and stirred under nitrogen atmosphere at 110°C for 4 hours and 30 minutes. After the reaction mixture was cooled to room temperature, 0.025 mL of 3-chlorostyrene, 2.9 mg of tri-tert-butylphosphine tetrafluoroborate and 4.5 mg of palladium acetate were added at room temperature and stirred under nitrogen atmosphere at 110°C for 1 hour and 20 minutes. After the reaction mixture was cooled to room temperature, 10percent citric acid aqueous solution and ethyl acetate were added. The organic layer was separated and dried over anhydrous magnesium sulfate after washed with 10percent citric acid aqueous solution, a saturated sodium thiosulfate aqueous solution and a saturated sodium chloride aqueous solution sequentially, and the solvent was evaporated under reduced pressure. The obtained residue was purified with silica gel column chromatography [PSQ100B (spherical) manufactured by Fuji Silysia Chemical Ltd., eluent; hexane: ethyl acetate = 10:1] to obtain 86 mg of tert-butyl 2-(benzamido)-4-((E)-2-(3-chlorophenyl)vinyl)benzoate as white solid. 1H-NMR (CDCl3) delta: 1.56 (9H, s), 7.13=7.34 (5H, m), 7.40-7.45 (1H, m), 7.52-7.59 (4H, m), 8.01 (1H, d, J = 8.3 Hz), 8.06-8.11 (2H, m), 9.16 (1H, d, J = 1.7 Hz), 12.27 (1H, s).
  • 4
  • [ 2039-85-2 ]
  • [ 1593-60-8 ]
  • [ 1377813-87-0 ]
  • 5
  • [ 570-02-5 ]
  • [ 2039-85-2 ]
  • (E)-1-(3'-chlorostyryl)-2,4,6-trimethoxybenzene [ No CAS ]
  • 6
  • [ 2039-85-2 ]
  • [ 65130-47-4 ]
  • [ 16799-05-6 ]
  • 8
  • [ 67-56-1 ]
  • [ 2039-85-2 ]
  • [ 2905-65-9 ]
YieldReaction ConditionsOperation in experiment
73%Chromat. With tert.-butylhydroperoxide; oxygen; potassium carbonate; at 150℃; under 7500.75 Torr; for 48h;Autoclave; Green chemistry; General procedure: In the typical oxidation reaction, the substrate (0.25 mmol), catalyst(10 mol%), K2CO3 (20 mol%), TBHP (2.2 equiv.) and MeOH (4 mL) wereplaced in a round-bottomed flask. The mixture was then transferred tothe autoclave. The autoclave was closed and purged with oxygen for 3times. Finally, the autoclave was pressurized in oxygen atmosphere for48 h and stirred at 150 C. After the reaction was completed, the autoclavewas cooled to room temperature, the internal standard compound(biphenyl, 15 mg) and MeOH (2 mL) were added. The reaction solutionwas analyzed on GC and confirmed by GC-MS. Or the yield was determinedby 1HNMR using dibromomethane (10 mg) as the internalstandard.
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