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[ CAS No. 26218-75-7 ] {[proInfo.proName]}

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Chemical Structure| 26218-75-7
Chemical Structure| 26218-75-7
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Product Details of [ 26218-75-7 ]

CAS No. :26218-75-7 MDL No. :MFCD06203934
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SGNCOKUHMXLGAH-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :16217886
Synonyms :

Calculated chemistry of [ 26218-75-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.22
TPSA : 39.19 ?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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.385 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.665 mg/ml ; 0.00308 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.237 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 26218-75-7 ]

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

Application In Synthesis of [ 26218-75-7 ]

* 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 [ 26218-75-7 ]

[ 26218-75-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 917-64-6 ]
  • [ 26218-75-7 ]
  • [ 638218-78-7 ]
YieldReaction ConditionsOperation in experiment
100% In diethyl ether; at 20℃; for 0.5h;Inert atmosphere; Dissolve methyl 6-bromopicolinate (Int-1-a) (5 g, 23.1 mmol) in diethyl ether (100 mL),Methyl magnesium iodide (17 mL, 50.8 mmol) was added under a nitrogen atmosphere, and the mixture was stirred at room temperature for 0.5 hours.Water and 2N hydrochloric acid were added to the reaction solution, and extracted three times with ethyl acetate.The organic layers were combined and washed successively with a saturated aqueous sodium hydrogen carbonate solution and a saturated saline solution.It was dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated to obtain the title compound (5 g, yield: 100%) in this step.
85% In diethyl ether; at 20℃; for 0.0833333h;Inert atmosphere; Methylmagnesium iodide (3M in Et20, 1.50 ml, 4.48 mmol) was added to a solution of methyl 6-bromopyridine-2- carboxylate (0.430 g, 1.99 mmol) in dry Et20 (1 5 ml) under N2. After 5 min at RT the reaction was quenched with 1 M HCI (10 ml) and extracted with EtOAc (15 ml). The organic extract was washed with sat. NaHC03 solution (1 5 ml) and brine (10 ml), dried (MgS04) and concentrated in vacuo. The desired product was obtained as a yellow oil (0.365 g, 1.69 mmol, 85%). Rf 0.60 (1 :1 Hexane:EtOAc); I R (cm-1 ) 3420, 2975, 2930, 1731 , 1701 , 1 580, 1 553; 1 H NMR (400 MHz, DMSO-d6) 1.42 (6H, s, C(CH2)2), 5.33 (1 H, s, OH), 7.47 (1 H, dd, J = 7.7, 0.9 Hz, H-5), 7.67 (1 H, dd, J = 7.7, 0.9 Hz, H-3), 7.73 (1 H, dd, J = 7.7, 7.7 Hz, H-4); 13C N MR (125 MHz, DMSO-d6) 30.9 (C(CH2)2), 72.6 (C(CH2)2), 1 18.5 (Ar-C), 126.0 (Ar-C), 140.4 (Ar-C), 140.5 (Ar-C), 170.8 (Ar-C).
85% In diethyl ether; at 20℃; for 0.0833333h;Inert atmosphere; (0223) Synthesis of 2-(6-bromopyridin-2-yl)propan-2-ol. Methylmagnesium iodide (3M in Et20, 1.50 ml, 4.48 mmol) was added to a solution of methyl 6-bromopyridine-2- carboxylate (0.430 g, 1.99 mmol) in dry Et20 (15 ml) under N2. After 5 min at RT the reaction was quenched with 1 M HCI (10 ml) and extracted with EtOAc (15 ml). The organic extract was washed with sat. NaHC03 solution (15 ml) and brine (10 ml), dried (MgS04) and concentrated in vacuo. The desired product was obtained as a yellow oil (0.365 g,1.69 mmol, 85%). Rf 0.60 (1 :1Hexane:EtOAc); IR (cm 1) 3420, 2975, 2930, 1731, 1701, 1580, 1553; 1H NMR (400 MHz, DMSO-d6) 1.42 (6H, s, C(CH2)2), 5.33 (1H, s, OH), 7.47 (1H, dd, J = 7.7, 0.9 Hz, H-5), 7.67 (1H, dd, J = 7.7, 0.9 Hz, H-3), 7.73 (1H, dd, J = 7.7, 7.7 Hz, H-4); 13C NMR (100 MHz, DMSO- 6) 30.9 (C(CH2)2), 72.6 (C(CH2)2), 1 18.5 (Ar-C), 126.0 (Ar-C), 140.4 (Ar-C), 140.5 (Ar-C), 170.8 (Ar-C).
With hydrogenchloride; In diethyl ether; water; 1) Production of 2-(6-bromo-2-pyridinyl)-2-propanol In a nitrogen atmosphere, 30 mL of 3 M methylmagnesium iodide/diethyl ether was added to 300 mL of diethyl ether solution of 8.72 g of methyl 6-bromopyridine-2-carboxylate. Water and 2 N hydrochloric acid were added to the reaction liquid, and extracted with ethyl acetate. This was washed with aqueous saturated sodium hydrogencarbonate solution and saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure to obtain 8.51 g of crude 2-(6-bromo-2-pyridinyl)-2-propanol as a yellow oily substance. 1H-NMR (400 MHz, CDCl3) delta: 7.56 (1H, t, J=7.8 Hz), 7.38 (1H, dd, J=7.8, 1.0 Hz), 7.36 (1H, dd, J=7.8, 1.0 Hz), 1.55(6H, s). ESI-MS Found: m/z[M+H]+ 216, 218.
Reference Example 2:Production of 2-allyl-l -[6-(I -hydroxy- 1 -methyl ethyl)pyridin-2-yl] -6-{ [4-(4-methylpiperazin- 1- yl)phenyl]ammo>-l,2-dihvdro-3H-pyrazolo[3,4-dlpyrimidin-3-one1) Production of 2-(6-bromo-2-pyridinyl)-2-propanol:In a nitrogen atmosphere, 30 mL of 3 M methylmagnesium iodide/diethyl ether was added to 300 mL of diethyl ether solution of 8.72 g of methyl 6-bromopyridine-2- carboxylate. Water and 2 N hydrochloric acid were added to the reaction liquid, and extracted with ethyl acetate. This was washed with aqueous saturated sodium hydrogencarbonate solution and saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure to obtain 8.51 g of crude 2-(6-bromo-2-pyridinyl)-2- propanol as a yellow oily substance. iH-NMR (400 MHz, CDC13) 6: 7.56 (IH, t, J=7.8 Hz), 7.38 (IH, dd, J=7.8, 1.0 Hz), 7.36 (IH, dd, J=7.8, 1.0 Hz), 1.55(6H, s). ESI-MS Found: m/z[M+H]+ 216, 218.
In a nitrogen atmosphere, 30 mL of 3 M methylmagnesium iodide/diethyl ether was added to 300 mL of diethyl ether solution of 8.72 g of methyl 6-bromopyridine-2- carboxylate. Water and 2N hydrochloric acid were added to the reaction liquid, and extracted with ethyl acetate. This was washed with aqueous saturated sodium hydrogencarbonate solution and saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure to obtain 8.51 g of crude 2-(6-bromo-2-pyridinyl)-2- propanol as a yellow oily substance. iH-NMR (400 MHz, CDC13) delta: 7.56 (IH, t, J=7.8 Hz), 7.38 (IH, dd, J=7.8, 1.0 Hz), 7.36 (IH, dd, J=7.8, 1.0 Hz), 1.55(6H, s). ESI-MS Found: m/z[M+H]+ 216, 218.
With hydrogenchloride; In diethyl ether; water;Inert atmosphere; Step 1) Production of 2-(6-bromo-2-pyridinyl)-2-propanol: In a nitrogen atmosphere, 30 mL of 3 M methylmagnesium iodide/diethyl ether was added to 300 mL of diethyl ether solution of 8.72 g of methyl 6-bromopyridine-2- carboxylate. Water and 2 N hydrochloric acid were added to the reaction liquid, and extracted with ethyl acetate. This was washed with aqueous saturated sodium hydrogencarbonate solution and saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure to obtain 8.51 g of crude 2-(6-bromo-2-pyridinyl)-2- propanol as a yellow oily substance. iH-NMR (400 MHz, CDC13) delta: 7.56 (1H, t, J=7.8 Hz), 7.38 (1H, dd, J=7.8, 1.0 Hz), 7.36 (1H, dd, J=7.8, 1.0 Hz), 1.55(6H, s). ESI-MS Found: m/z[M+H]+ 216, 218.
In diethyl ether;Inert atmosphere; In a nitrogen atmosphere, 30 mL of 3 M methylmagnesium iodide/diethyl ether was added to 300 mL of diethyl ether solution of 8.72 g of methyl 6-bromopyridine-2-carboxylate. Water and 2 N hydrochloric acid were added to the reaction liquid, and extracted with ethyl acetate. This was washed with aqueous saturated sodium hydrogencarbonate solution and saturated saline water, and dried with anhydrous magnesium sulfate. The solvent was evaporated away under reduced pressure to obtain crude 2-(6-bromo-2-pyridinyl)-2-propanol as a yellow oily substance. 1H-NMR (400 MHz, CDCl3) delta: 7.56 (1H, t, J=7.8 Hz), 7.38 (1H, dd, J=7.8, 1.0 Hz), 7.36 (1H, dd, J=7.8, 1.0 Hz), 1.55 (6H, s). ESI-MS Found: m/z[M+H]+ 216, 218.

  • 2
  • [ 26218-75-7 ]
  • [ 885693-20-9 ]
  • [ 1271809-16-5 ]
YieldReaction ConditionsOperation in experiment
70% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80℃; for 12h; To a high pressure vessel was added 5-(4,4,5,5-tetramethyl-l ,3,2-dioxaborolan-2- yl)-3,6-dihydro-2H-pyridine-l -carboxylic acid tert-bu yX ester (1.0 g, 3.2 mmol), methyl 6- bromopicolinate (0.77 g, 3.6 mmol), tetrakis(triphenylphosphine)palladium(0) (0.4 g, 0.3 mmol), 1 M of sodium carbonate in water (9.7 mL, 9.7 mmol) and DME (10.1 mL, 97.0 mmol). The reaction was heated for 12 h at 80 °C,then cooled to RT and diluted with water and EtOAc. The organic phase was separated, dried (Na2SC>4), filtered and concentrated in vacuo. The crude material was purified by column chromatography (gradient hexane-EtOAc) to afford the named compound (0.71 g, 70percent yield). .H NMR (CDC13, 300 MHz): delta 7.79 (d, J = 7.55 Hz, 1H), 7.72 (t, J = 7.93 Hz, 1H), 7.44 (d, J = 8.31 Hz, 1H), 4.32-4.41 (m, 1H), 3.90-3.96 (s, 3H), 3.55-3.64 (m, 2H), 2.50 (br. s., 2H), 1.84-1.95 (m, 2H), 1.48 (s, 12H). EIMS (m/z): calcd. for Ci7H2204N2 (M-C4H9, +1H) 263, found 263.
  • 3
  • [ 26218-75-7 ]
  • (1,10-phenanthroline)(trifluoromethyl)copper(I) [ No CAS ]
  • [ 155377-05-2 ]
  • 4
  • [ 26218-75-7 ]
  • 1,10-phenanthroline trifluoroacetic acid cuprous (I) [ No CAS ]
  • [ 155377-05-2 ]
  • 5
  • [ 26218-75-7 ]
  • [(2,2'-bipyridine)2Cu][O2CCF2Cl] [ No CAS ]
  • [ 155377-05-2 ]
  • 7
  • [ 26218-75-7 ]
  • [ 75-16-1 ]
  • [ 638218-78-7 ]
YieldReaction ConditionsOperation in experiment
81% In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; Into a 2000-mL 4-necked round- bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed methyl 6-bromopyridine-2-carboxylate (43.2 g, 199.97 mmol, 1.00 equiv), tetrahydrofuran (700 mL). This was followed by the addition of bromo(methyl)magnesium (150 mL) dropwise with stirring at 0C. The resulting solution was stirred overnight at room temperature. The mixture was then quenched by the addition of 200 mL of water. The resulting solution was extracted with 3x200 mL of ethyl acetate and the organic layers combined. The resulting mixture was washed with 2x200 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. This resulted in 35 g (81%) of 2-(6-bromopyridin-2-yl)propan-2- ol as yellow oil.
  • 8
  • [ 26218-75-7 ]
  • [ 22237-13-4 ]
  • methyl 6-(4-ethoxyphenyl)picolinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; caesium fluoride; In 1,2-dimethoxyethane; at 80℃;Schlenk technique; Inert atmosphere; General procedure: A Schlenk tube was dried under vacuum and charged with 1 0 eq halogenated substrate, 1.1 eq boronic acid, 5 mol% PdCb(dppf), 2.1 eq CsF, and anhydrous DME (~5 mL/100 mg halogenated substrate). The mixture was degassed via three cycles of vacuum/inert gas and was stirred at 80 C (oil-bath) overnight, after which time the reaction mixture was cooled to rt and optionally filtered through a pad of silica get or cotton. Subsequently, the solvent was removed under reduced pressure and final purification via column chromatography yielded the pure product. Reaction control was performed via TLC analysis and/or GC-MS analysis
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