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[ CAS No. 20986-40-7 ] {[proInfo.proName]}

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Chemical Structure| 20986-40-7
Chemical Structure| 20986-40-7
Structure of 20986-40-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20986-40-7 ]

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Product Details of [ 20986-40-7 ]

CAS No. :20986-40-7 MDL No. :MFCD00040366
Formula : C8H8BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PCPIANOJERKFJI-UHFFFAOYSA-N
M.W : 230.06 Pubchem ID :140785
Synonyms :
Chemical Name :Ethyl 5-bromonicotinate

Calculated chemistry of [ 20986-40-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.02
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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.454 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.798 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.099 mg/ml ; 0.000431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 20986-40-7 ]

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

Application In Synthesis of [ 20986-40-7 ]

* 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 [ 20986-40-7 ]

[ 20986-40-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 20986-40-7 ]
  • [ 148493-34-9 ]
  • [ 1258604-48-6 ]
  • 2
  • [ 20986-40-7 ]
  • [ 1001-26-9 ]
  • [ 1491168-39-8 ]
YieldReaction ConditionsOperation in experiment
35% With bis(tri-t-butylphosphine)palladium(0); dicyclohexylmethylamine; lithium chloride; In 1,4-dioxane; at 110℃; for 16h;Inert atmosphere; General procedure: A flask containing LiCl (980 mg,23.1 mmol), 2-bromo-4-fluoroanisole (1.0 mL, 7.7 mmol), DCMA (1.8 mL,8.4 mmol) and <strong>[1001-26-9]ethyl 3-ethoxyacrylate</strong> (3.3 mL, 23 mmol) in 1,4-dioxane(20 mL) was degassed by passing a stream of nitrogen through the mixturefor 10 min. Bis(tri-t-butylphosphine) palladium(0) (166 mg, 0.32 mmol) wasadded, and reaction mixture was heated at reflux under nitrogen for 16 h. Thebrown mixture was then cooled and partitioned between ethyl acetate andwater. The layers were separated, and the organic layer was washedsequentially with aqueous NH4Cl and brine, followed by drying over Na2SO4.The mixture was filtered, and the filtrate was concentrated under reducedpressure to give an oil which was purified by flash chromatography on silica(40 g, 10?50percent ethyl acetate in heptane) to afford 22c as an orange oil (1.93 g,92percent) as an inseparable mixture of E- and Z-isomers: 1H NMR (CDCl3, 500 MHz)alkene protons d: 5.21, 5.33 ppm (1:1 ratio); LCMS (ES): 269.2 (MH). HRMSCalcd for C14H17FO: 269.1184. Found: 269.1196.
  • 3
  • [ 20986-40-7 ]
  • [ 1001-26-9 ]
  • [ 105911-83-9 ]
  • 4
  • [ 20986-40-7 ]
  • [ 116986-13-1 ]
  • ethyl 5-((2-cyanopyridin-3-yl)methyl)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
29% The mixture of ethyl 5-bromonicotinate (1 g, 4.34 mmol, 1.0 eq), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l ,3,2- dioxaborolane) (l . lg, 4.34 mmol, 1.0 eq), Pd(dppf)Cl2 (157 mg, 5%) and KOAc (1.27 g, 13 mmol, 3.0 eq) in dioxane (36 mL) was degassed with N2 and stirred at 85 C overnight. After cooling to rt, 3- (bromomethyl)picolinonitrile (0.85 g, 4.34 mmol, 1.0 eq), Pd(dppf)Ci2 (157 mg, 5%) and an aqueous solution of Na2CC>3 (1.38 g, 13 mmol, 3.0 eq) in 10 mL of water were added. The mixture was degassed with N2 and stirred at 95 C for 2 h. Then the mixture was concentrated. The residue was diluted with EtOAc (100 mL), washed with water, brine and dried over anhydrous sodium sulfate, filtered and purified via silica flash chromatography (PE/EtOAc = 1/1) to afford ethyl 5-((2-cyanopyridin-3-yl)methyl)nicotinate as a yellow solid (340 mg, 29%).
  • 5
  • [ 20986-40-7 ]
  • [ 22237-13-4 ]
  • ethyl 5-(4-ethoxyphenyl)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; cesium fluoride; In 1,2-dimethoxyethane; at 80℃; for 4.5h;Schlenk technique; Inert atmosphere; General procedure: A Schlenk tube was dried under vacuum, filled with nitrogen and charged consecutively with 1.00 eq bromine substrate, 1.00 eq boronic acid, 2.10 eq CsF, 0.05 eq PdCl2(dppf)*DCM and anhydrous DME (2 mL/0.15 mmol bromoarene). The suspension was degassed by vacuum/N2 cycles and stirred at 80 C. As TLC analysis or GC-MS analysis indicated full conversion of the starting material, the reaction mixture was cooled to rt and filtered through a pad of celite, which was rinsed with EtOAc and/or DCM. The solvent from the filtrate was removed under reduced pressure and final purification by column chromatography or silica gel filtration yielded the pure product.
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