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[ CAS No. 17973-86-3 ] {[proInfo.proName]}

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Chemical Structure| 17973-86-3
Chemical Structure| 17973-86-3
Structure of 17973-86-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17973-86-3 ]

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Product Details of [ 17973-86-3 ]

CAS No. :17973-86-3 MDL No. :MFCD00233947
Formula : C4H2Br2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VQAFMTSSCUETHA-UHFFFAOYSA-N
M.W : 237.88 Pubchem ID :248852
Synonyms :

Calculated chemistry of [ 17973-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.43
TPSA : 25.78 ?2

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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.207 mg/ml ; 0.00087 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 2.1 mg/ml ; 0.00883 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.103 mg/ml ; 0.000434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 17973-86-3 ]

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

Application In Synthesis of [ 17973-86-3 ]

* 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 [ 17973-86-3 ]

[ 17973-86-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 17973-86-3 ]
  • [ 151169-74-3 ]
  • 3-bromo-6-(2,3-dichlorophenyl)pyridazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In monoethylene glycol diethyl ether; water; at 80℃; for 17h; Intermediate 2: 3-Bromo-6-(2,3-dichlorophenyl)pyridazine.To a suspension of 3,6-dibromopyridazine (5g, 21mmol) in ethylene glycol dimethyl ether (100ml) was added 2,3-dichlorophenyl boronic acid (4.03g, 21mmol), tetrakis(triphenylphosphine)palladium(0) (1.2g, 1.05mmol) and sodium carbonate (2N, aqueous) (50ml), the mixture was then heated to 800C for 17 hours whilst under argon. The dark crude reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were evaporated and the residue was purified by chromatography (90g of silica) eluting with 75% dichloromethane/ petroleum ether 40:60. The title compound was obtained as a pink coloured solid (680mg). 1H-NMR (CDCl3) ? 7.38 (IH, X, J= 8), 7.58-7.63 (2H, m), 7.70-7.76 (2H, m) LC/MS m/z [MH+] 305 consistent with molecular formula C10H581Br35Cl2N2
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 17h; To a suspension of 3,6-dibromopyridazine (5g, 21mmol) in ethylene glycol dimethyl ether (100ml) was added 2,3-dichlorophenyl boronic acid (4.03g, 21mmol), tetrakis(triphenylphosphine)palladium(0) (1.2g, 1.05mmol) and sodium carbonate (2N, aqueous) (50ml), the mixture was then heated to 800C for 17 hours whilst under argon. The dark crude <n="169"/>reaction mixture was then evaporated to dryness. The residue was partitioned between water (200ml) and dichloromethane (300ml). The aqueous layer was separated and further extracted with dichloromethane (200ml). The combined dichloromethane layers were evaporated and the residue was purified by chromatography (9Og of silica) eluting with 75% dichloromethane/ petroleum ether 40:60. The title compound was obtained as a pink coloured solid (680mg). 1H-NMR (CDCl3) δ 7.38 (IH, t, /= 8), 7.58-7.63 (2H, m), 7.70-7.76 (2H, m) LC/MS m/z [MH+] 305 consistent with molecular formula Ci0H581Br35Cl2N2
  • 2
  • [ 17973-86-3 ]
  • [ 50595-15-8 ]
  • [ 1036226-89-7 ]
YieldReaction ConditionsOperation in experiment
277. 8 mg (2.1 mmol) of hydroxyacetic acid tert-butyl ester and 100.9 mg of sodium hydride (55 percent in mineral oil) in 15 ml of DMF were stirred at room temperature for 30 min. Then 500 mg (2.1 mmol) of 3,6-dibrompyridazine were added, and the reaction mixture was stirred at 60 °C for 2 h. After evaporation to dryness, the residue was stirred with ethyl acetate, the solution filtered, evaporated, and the crude product (450 mg) directly employed in the subsequent step.
  • 3
  • [ 17973-86-3 ]
  • [ 197223-39-5 ]
  • C18H23BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
61.2% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; at 120℃; for 12h;Inert atmosphere; 1) Weigh 0.05 mol of 3,6-dibromopyridazine in a 250 ml three-vial bottle.0.12 mol of <strong>[197223-39-5](3,5-di-tert-butylphenyl)boronic acid</strong> and 100 ml of toluene were stirred and dissolved, and under the protection of nitrogen, 0.0025 mol of Pd(PPh3)4 and 0.1 mol of potassium carbonate were added.50ml water and ethanol volume ratio of 1:1 mixed solution, stirring heated to 120 ° C, refluxing reaction for 12 hours, sampling point board, significantShows no 3,6-dibromopyridazine remaining, the reaction is complete; naturally cooled to room temperature, filtered, the filtrate layered, the organic phase was taken for vacuumDistilled to zero fractions, over neutral silica gel column to give Intermediate 3-1, HPLC purity 99.3percent, yield 61.2percent;
  • 4
  • [ 280-13-7 ]
  • [ 17973-86-3 ]
  • C10H12BrN3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With triethylamine; In acetonitrile; at 160℃; for 1.66667h;Microwave irradiation; 3,6-Dibromopyridazine (0.2 g, 0.841 mmol) was dissolved in acetonitrile (2.5 ml_). Then 8-oxa-3- azabicyclo[3.2.1]octane (0.105 g, 0.925 mmol) and triethylamine (0.176 ml_, 1.261 mmol) were added and the suspension was irradiated in the microwave to 160C for 1 h and 20 minutes. The reaction mixture was diluted with dichloromethane and water. The organic layer was separated and the aqueous layer was extracted with dichloromethane twice. The combined organic layers were dried over Na2S04, filtered and concentrated under reduced pressure. The crude product was purified on a silica gel column using a Biotage Isolera One purification system employing an n-heptane/ethyl acetate gradient (100/0 -> 0/100) to afford the title compound as a beige solid (0.152 g, 67 %). (0609) MS: 271.5 (M+H)+. (0610) 1H-NMR (400 MHz, Chloroform-d) d = 7.32 (d, J = 9.5 Hz, 1 H), 6.70 (d, J = 9.5 Hz, 1 H), 4.60 - 4.43 (m, 2H), 3.83 (d, J = 12.8 Hz, 2H), 3.23 (dd, J = 12.4, 2.7 Hz, 2H), 2.08 - 1.94 (m, 2H), 1.90 - 1.76 (m, 2H).
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