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[ CAS No. 144100-07-2 ] {[proInfo.proName]}

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Chemical Structure| 144100-07-2
Chemical Structure| 144100-07-2
Structure of 144100-07-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 144100-07-2 ]

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Product Details of [ 144100-07-2 ]

CAS No. :144100-07-2 MDL No. :MFCD03095258
Formula : C5H3BrFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZIDIKYIZXMYHAW-UHFFFAOYSA-N
M.W : 175.99 Pubchem ID :639438
Synonyms :

Calculated chemistry of [ 144100-07-2 ]      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 : 31.9
TPSA : 12.89 ?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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.447 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -1.65
Solubility : 3.96 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.124 mg/ml ; 0.000703 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 144100-07-2 ]

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

Application In Synthesis of [ 144100-07-2 ]

* 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 [ 144100-07-2 ]

[ 144100-07-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 144100-07-2 ]
  • [ 73183-34-3 ]
  • [ 842136-58-7 ]
YieldReaction ConditionsOperation in experiment
76% With (dppf)2PdCl2.HCl; potassium acetate; In 1,4-dioxane; at 20 - 115℃; for 1h;Inert atmosphere; 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Pd(dppf)2Cl2.HCl (102 mg, 0.14 mmol) was added to a degassed mixture of 2-bromo-6-fluoropyridine (410 mg, 2.33 mmol), bis(pinacolato)diboron (828 mg, 3.26 mmol) and KOAc (685 mg, 6.99 mmol) in dioxane (6 mL) at room temperature. The mixture was heated at 115 C. for 1 h. The solid material was then filtered off the solvent evaporated and the crude compound purified by chromatography (silica, MeOH in DCM 0:100 to 10:90). The desired fractions were collected to obtain the title compound (400 mg, 76%). 1H NMR (400 MHz, CDCl3) 7.78 (td, J=8.1, 7.2 Hz, 1H), 7.70 (ddd, J=6.9, 2.8, 0.9 Hz, 1H), 6.98 (ddd, J=8.1, 2.7, 0.9 Hz, 1H), 1.38 (s, 12H),
With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dimethyl sulfoxide; at 80℃; for 3h; 2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine 2-bromo-6-fluoropyridine (200 mg, 1.136 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi-1,3,2-dioxaborolane (317 mg, 1.250 mmol), potassium acetate (335 mg, 3.41 mmol), PdCl2(dppf) (83 mg, 0.114 mmol) were collected in a vial, deareated, and then suspended in DMSO (10 ml) under nitrogen atmosphere. The resulting mixture was stirred at 80 C. for 3 hours, diluted with DCM (500 ml) and washed with water (5*100 ml). The resulting organic phase was concentrated under vacuum to give 250 mg of a crude residue which was used in the next step without any further purification. UPLC-MS: 0.38 min, 142 [M-C6H10+H]+
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; at 100℃; for 18h; A mixture of 2-bromo-6-fluoropyridine (1.056 g, 6 mmol), 4, 4, 4', 4', 5, 5,5', 5'- octamethyl-2,2'-bi(1 ,3,2-dioxaborolane) (1.60 g, 6.30 mmol), PdCI2(dppf) CH2CI2 adduct (0.294 g, 0.360 mmol) and potassium acetate (1.767 g, 18.00 mmol) in dioxane (12 mL) was stirred at 100 C for 18 hrs. The reaction mixture was cooled to room temperature, diluted with EtOAc (40 mL), filtered and concentrated under reduced pressure. The crude material of 2-fluoro-6-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine was directly used in the next step without further purification. LCMS (m/z): 142.0 [MS fragment]; Rt = 0.35 min. [Note: LCMS shows only boronic acid fragment.]
With Nonafluorobutanesulfonyl fluoride;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; at 100℃; for 18h; A mixture of 2-bromo-6-fluoropyridine (1 .056 g, 6 mmol), 4, 4, 4', 4', 5, 5,5', 5'- octamethyl-2,2'-bi(1 ,3,2-dioxaborolane) (1 .60 g, 6.30 mmol), PdCI2(dppf) CH2CI2 adduct(0.294 g, 0.360 mmol) and potassium acetate (1 .767 g, 18.00 mmol) in dioxane (12 mL) was stirred at 100 C for 18 hrs. The reaction mixture was cooled to room temperature, diluted with EtOAc (40 mL), filtered and concentrated under reduced pressure. The crude material of 2-fluoro-6-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridine was directly used in the next step without further purification. LCMS (m/z): 142.0 [MS fragment]; Rt = 0.35 min. [Note: LCMS shows only boronic acid fragment.]
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110℃; for 10h;Inert atmosphere; To a solution of 2-bromo-6-fluoropyridine (5.0 g, 28.4 mmol) in 1,4-dioxane (150 mL) was added 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (8.6 g, 34.1 mmol), and potassium acetate (5.6 g, 56.8 mmol) followed by [l,l '-bis(diphenylphosphino)ferrocene] dichloropalladium(II) (1.2 g, 1.4 mmol) and the mixture was degassed with nitrogen. The mixture was heated at 1 10C for 10 hours, diluted with ethyl acetate and filtered through diatomaceous earth. The filtrate was concentrated and purified by column chromatography (silica gel, 20% ethyl acetate in hexane) to afford the title compound. LCMS: 224 (M+H)+.
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 80℃;Inert atmosphere; To a solution of 2-bromo-6-fluoropyridine (5.32 g,30.23 mmol), potassium acetate (9.02 g, 90.70 mmol) andbis(pinacolato)diboron(8.11 g, 31.75 mmol) in 1,4-dioxane was added[1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex withdichloromethane (1:1) (7.89 g, 1.81 mmol), followed by stirring at 80Covernight under a nitrogen atmosphere. After cooling, the reaction mixture wasdiluted with ethyl acetate (40 mL), then filtered through pad of Celite. Thefiltrate was concentrated under reduced pressure to afford 25.65 g of 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine,which was used directly without further purification. To a solution of thiscrude compound (7.08 g), compound 7 (4.00g, 8.34 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (II),complex with dichloromethane (1:1) (0.72 g, 0.88 mmol) in 1,2-dimethoxyethane(80 mL) was added sodium bicarbonate (2.0 M in water, 22.5 mL, 45.0 mmol),followed by stirring at 95C for 1 hour under a nitrogen atmosphere. Aftercooling, the mixture was diluted with chloroform, and washed with saturatedaqueous brine solution. The organic layer was dried over anhydrous sodium sulfateand concentrated under reduced pressure. The residue was purified by flashcolumn chromatography on silica gel (75:25 to 50:50 hexane/ethyl acetate) togive 4.34 g (quant) of compound 8a.

  • 2
  • [ 144100-07-2 ]
  • [ 112275-50-0 ]
  • [ 1152093-60-1 ]
YieldReaction ConditionsOperation in experiment
50% With N-ethyl-N,N-diisopropylamine; In ethanol; at 100℃; for 16h; A mixture of 2-bromo-6-fluoropyridine (500 mg, 2.8 mmol), tert-butyl 1,4-diazepane-1-carboxylate (568 mg, 2.8 mmol) in DIPEA (1.83 g, 14.2 mmol) in ethanol (10 mL) was heated at 100 C for 16 hours. The reaction mixture was concentrated under reduced pressure and the residue was diluted with EtOAc (100 mL). The solution was washed with brine, dried over Na2SO4, and concentrated under reduced pressure to afford tert-butyl 4-(6-bromopyridin-2-yl)-1,4-diazepane-1-carboxylate as a colorless oil (500 mg, 50%). MS (ESI) m/z: 356 [M+H] +.
  • 3
  • [ 955368-90-8 ]
  • [ 144100-07-2 ]
  • C14H12FN5OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; potassium carbonate; N,N-dimethylethylenediamine; In 1,4-dioxane; at 95℃; for 1h;Inert atmosphere; Potassium carbonate (213.62 mg, 1.55 mmol), CuI (213.30 mg, 1.12 mmol, 1.00 eq) and N,N-dimethylethylenediamine (110.58 mg, 1.25 mmol, 134.85 muL) were added into compound I1 (250.00 mg, 1.12 mmol) and 2-bromo-6-fluoropyridine (203.02 mg, 1.15 mmol) in dioxane (8.00 mL) solution. The reaction mixture was stirred under nitrogen atmosphere at 95C for 1 hour. The reaction mixture was cooled down and then ammonia (30 mL) was added, extracted by EtOAc (50 mL×3), the organic phases were combined, the organic phase was washed by saturated brine (50 mL) once, dried over anhydrous sodium sulfate, then filtered, the filtrate was evaporated to give the compound 27-A. MS m/z : 318.0 [M+H]+
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