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[ CAS No. 24398-88-7 ] {[proInfo.proName]}

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Chemical Structure| 24398-88-7
Chemical Structure| 24398-88-7
Structure of 24398-88-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24398-88-7 ]

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Product Details of [ 24398-88-7 ]

CAS No. :24398-88-7 MDL No. :MFCD00013529
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :BrC6H4C(O)OC2H5 InChI Key :QAUASTLEZAPQTB-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :90488
Synonyms :

Calculated chemistry of [ 24398-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.23
TPSA : 26.3 ?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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0513 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0402 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.62

Safety of [ 24398-88-7 ]

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

Application In Synthesis of [ 24398-88-7 ]

* 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 [ 24398-88-7 ]

[ 24398-88-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 24398-88-7 ]
  • [ 63572-73-6 ]
  • C15H14N4O2 [ No CAS ]
  • 2
  • [ 24398-88-7 ]
  • [ 63572-73-6 ]
  • C15H12N4O4 [ No CAS ]
  • 3
  • [ 25475-67-6 ]
  • [ 24398-88-7 ]
  • [ 1370708-53-4 ]
YieldReaction ConditionsOperation in experiment
84% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; for 6h;Inert atmosphere; General procedure: A round-bottomed flask was charged with Pd2(dba)3 (5 mol percent ), ligand (10 molpercent), aryl halide (1mmol), appropriate isoquinolinamine (1 mmol), base (1.5 mmol) and dry solvent (5 mL). Theflask was flushed with argon for 5 min. The mixture was heated at reflux under magnetic stirring.After cooling down to room temperature, the reaction mixture was concentrated and the residuewas purified by flash column chromatography on silica gel.
  • 4
  • [ 24398-88-7 ]
  • [ 10601-99-7 ]
  • 5
  • [ 24398-88-7 ]
  • [ 22237-13-4 ]
  • ethyl 4'-ethoxybiphenyl-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; caesium fluoride; In 1,2-dimethoxyethane; at 80℃; for 7h;Inert atmosphere; Schlenk technique; Ethyl 4'-ethoxybiphenyl-3-carboxylate (3) A 20 mL Schlenk tube was dried under vacuum, filled with nitrogen and charged consecutively with 100.0 mg (70 μL, 0.437 mmol, 1.0 eq) ethyl-3-bromobenzoate, 72.5 mg (0.437 mmol, 1.0 eq) 4-ethoxyphenylboronic acid, 139.3 mg (0.917 mmol, 2.1 eq) CsF, 17.8 mg (0.022 mmol, 0.05 eq) PdCl2(dppf)*DCM and 5.0 mL DME. The orange suspension was degassed by vacuum/N2 cycles and stirred at 80 C. for 7 h. GC-MS analysis indicated full conversion (98% product) of the starting material. The reaction mixture was filtered through a pad of celite which was rinsed with EtOAc. The solvent from the filtrate was removed under reduced pressure and final purification by column chromatography (CH/EtOAc 15:1, size: 12.5*2.0 cm, 15 g silica gel) yielded the pure product. yield: 109.5 mg (93%); colorless solid; M.p.: 46-47 C.; Rf (CH/EtOAc 15:1): 0.40; 1H-NMR (300 MHz, CDCl3): δ (ppm)=δ (ppm)=8.25 (t, 4J=1.5 Hz, 1H, Ar-H), 7.98 (d, 3J=7.8 Hz, 1H, Ar-H), 7.74 (d, 3J=7.8 Hz, 1H, Ar-H), 7.56 (d, 3J=9.0 Hz, 2H, Ar-H), 7.48 (t, 3J=7.8 Hz, 1H, Ar-H), 6.98 (d, 3J=9.0 Hz, 2H, Ar-H), 4.41 (q, 3J=7.2 Hz, 2H, CH2), 4.09 (q, 3J=6.9 Hz, 2H, CH2), 1.47-1.39 (m, 6H, 2 CH3); 13C-NMR (75.5 MHz, CDCl3): δ (ppm)=166.6 (C=O), 158.8 (Cq), 141.0 (Cq), 132.5 (Cq), 131.0 (Cq), 130.9 (CHAr), 128.7 (CHAr), 128.2 (2 CHAr), 127.7 (CHAr), 127.6 (CHAr), 114.8 (2 CHAr), 63.8 (CH2), 61.0 (CH2), 14.8 (CH3), 14.3 (CH3); GC-MS (NM-50_S2): tR=7.796 min (m/z=270.1, 99% M+, BP); HRMS (EI+): m/z: calcd for C17H18O3 [M]+: 270.1256; found 270.1260.
93% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II) dichloromethane adduct; caesium fluoride; In 1,2-dimethoxyethane; at 80℃; for 7h;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.
  • 6
  • [ 24398-88-7 ]
  • [ 147404-69-1 ]
  • 7
  • [ 24398-88-7 ]
  • [ 108-36-1 ]
  • [ 25032-74-0 ]
YieldReaction ConditionsOperation in experiment
49% Under nitrogen, 1,3-dibromobenzene (30.0 g, 127 mmol)Was dissolved in THF (tetrahydrofuran)After dissolving in 300 mL, nBuLi (2.5M) 140 mmol, 56.0 mL was added and stirred at -78 C for 1 hourEthyl-3-bromobenzoate (26.2 g, 114 mmol) is added with a small amount of solvent. After 10 hours, the reaction mixture was slowly warmed to room temperature, quenched with NH4Cl, and extracted with ethyl acetate.The resulting organic solvent layer was dried with anhydrous magnesium sulfate and concentrated under reduced pressure. This was subjected to column chromatography using ethyl acetate: hexane (EA: Hx) to obtain 21.0 g of [intermediate 1-1] (yield = 49%).
49% 1,3-Dibromobenzene (30.0 g, 127 mmol) was dissolved in 300 mL of THF (tetrahydrofuran) under nitrogen, 140 mmol of nBuLi (2.5 M) (56.0 mL) was added and stirred at -78 C for 1 hour. Ethyl 3-Bromobenzoate (26.2 g, 114 mmol) was added with a small amount of solvent. After 10 hours, the temperature was gradually raised to room temperature, and the residue was extracted with NH4Cl and extracted with ethyl acetate (EA). The resulting organic solvent layer was dried with anhydrous magnesium sulfate and concentrated under reduced pressure. This was subjected to column chromatography with EA: Hx to obtain 21.0 g (yield = 49%) of [intermediate 1-1].
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